From: Steven Clarke [clarkes@Chem.LSA.umich.edu] Sent: Wednesday, April 01, 1998 3:53 PM To: hyperchem@hyper.com Subject: Anybody Using SrvAny and Hyperchem on NT4.0? Hi Recently I tried to set up Hyperchem as a service using the SrvAny utility that comes with the NTResource Kit. SrvAny is supposed to let an application run as a service, even when the user logs out. It seems to work fine with some other little programs that I tried. Nowever, HyperChem didn't work. It appeared to me the the reason is didn't work is the info in the registry keys. When a user first uses HC you have to incorporate the stuff in CHEM50.reg and then fill out the path info, etc. This is then incorporated into the registry for that user (s-xxxxx-xxxxx-xxxx key in the registry). SrvAny seems to use the keys in the .default key. My question is: Has anyone out there who knows more about NT, or the registry, or what HC is adding to the registry ever successfully installed SrvAny? Or has someone figured out another way to run HyperChem as a service? Steve ************************************************************* * STEVEN CLARKE * ************************************************************* * Graduate Student * E-mail : CLARKES@Chem.Lsa.Umich.Edu * * Dept. of Chemistry * Post : 930 North University Ave * * Univ. of Michigan * : Ann Arbor MI 48109-1055 * ************************************************************* From: Martin McCoustra [martin.mccoustra@nottingham.ac.uk] Sent: Wednesday, April 01, 1998 11:15 AM To: hyperchem@hyper.com Subject: HyperChem Dongle and ARCserve backup client We've recently been trying to get the backing up of our NT 4.0 server sorted out. We're trying to use the ARCserve client for NT to back up to a Novell Server via either IPX or TCP/IP connections. Our NT 4.0 server also acts as the licence manager for our network copy of HyperChem 5 (we're using version 5.33 of the Rainbow drivers and licence manager). Are there any known issues with the dongle/dongle drivers/licence manager that would prevent our backup system even seeing the backup client software running on our NT server? Martin McCoustra From: Duceroos [Duceroos@aol.com] Sent: Saturday, March 28, 1998 6:06 PM To: hyperchem@hyper.com Subject: Problems with ChemPlus Dear Sir, My ChemPlus programm (CP10-6847-J-2764) does not work correct. After display > presentation > Error, HCMP in modul MOREND.VBX and after databases > crystal builder > samples > Hccrystl > Error, in modul VBRUN.DLL. After loading ChemPlus again, nothing was cured. Please tell me what to do next! Yours sincerely Dr. Martin Roos From: listadmin@hyper.com Sent: Saturday, March 28, 1998 9:05 AM To: Hyperchem Subject: licence keys After using Hyperchem version 5.01 for some time with out too many problems When trying to open a hyperchem hin file I now come across the warning of an invalid licence key. I have my machine code and thought I had followed the proceedure for a valid key but with no success. What's going on please Hyperchem people?? Thanks, Richy C University of Leeds England From: Stavrev, Krassimir Sent: Thursday, April 02, 1998 10:00 AM To: 'Martin McCoustra' Subject: RE: HyperChem Dongle and ARCserve backup client Martin: I don't think there will be a problem with the backup, but I'll ask for an expert opinion and will let you know if a potential problem exists. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Martin McCoustra [SMTP:martin.mccoustra@nottingham.ac.uk] Sent: Wednesday, April 01, 1998 11:15 AM To: hyperchem@hyper.com Subject: HyperChem Dongle and ARCserve backup client We've recently been trying to get the backing up of our NT 4.0 server sorted out. We're trying to use the ARCserve client for NT to back up to a Novell Server via either IPX or TCP/IP connections. Our NT 4.0 server also acts as the licence manager for our network copy of HyperChem 5 (we're using version 5.33 of the Rainbow drivers and licence manager). Are there any known issues with the dongle/dongle drivers/licence manager that would prevent our backup system even seeing the backup client software running on our NT server? Martin McCoustra From: Stavrev, Krassimir Sent: Thursday, April 02, 1998 10:23 AM To: 'R.A.Carney@chemistry.leeds.ac.uk' Subject: RE: licence keys I don't quite understand - please clarify - are you using HyperChem with a hardware lock (dongle), or you have HyperChem with a soft key (license code)? In the latter case, significant changes in the hardware configuration, such as hard disk, memory and/or CPU upgrades may invalidate your license code and you need to send us your new machine ID code and the serial # to generate a new license code for you. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: listadmin@hyper.com [SMTP:listadmin@hyper.com] Sent: Saturday, March 28, 1998 9:05 AM To: Hyperchem Subject: licence keys After using Hyperchem version 5.01 for some time with out too many problems When trying to open a hyperchem hin file I now come across the warning of an invalid licence key. I have my machine code and thought I had followed the proceedure for a valid key but with no success. What's going on please Hyperchem people?? Thanks, Richy C University of Leeds England From: Stavrev, Krassimir Sent: Thursday, April 02, 1998 10:31 AM To: 'Duceroos' Subject: RE: Problems with ChemPlus Martin: Please visit our Web-page at www.hyper.com/support. Common problems with ChemPlus are outlined in our FAQ section, FAQ#15. Parsing via DDE can be affected by Control Panel/Regional Settings -> Language need to be set to 'English (US)'; also under Number you should have the Decimal symbol set to '.' not to ','. There are some troubles in communicating between a 16-bit application (ChemPlus) and a full 32-bit application (HyperChem 5). It is not smooth. We are trying to update the ChemPlus version so that it will work smoothly. But for now, you can see some messages like the one related to vbrun300.dll - it may well be that this library was used by another application. You may try to reinstall ChemPlus, see if this resolves the conflict. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Duceroos [SMTP:Duceroos@aol.com] Sent: Saturday, March 28, 1998 6:06 PM To: hyperchem@hyper.com Subject: Problems with ChemPlus Dear Sir, My ChemPlus programm (CP10-6847-J-2764) does not work correct. After display > presentation > Error, HCMP in modul MOREND.VBX and after databases > crystal builder > samples > Hccrystl > Error, in modul VBRUN.DLL. After loading ChemPlus again, nothing was cured. Please tell me what to do next! Yours sincerely Dr. Martin Roos From: Martin McCoustra [martin.mccoustra@nottingham.ac.uk] Sent: Thursday, April 02, 1998 11:13 AM To: Stavrev, Krassimir Subject: RE: HyperChem Dongle and ARCserve backup client Krassimir, Many thank. Martin At 10:00 AM 4/2/98 -0500, you wrote: >Martin: I don't think there will be a problem with the backup, but I'll >ask for an expert opinion and will let you know if a potential problem >exists. > >Regards, >Krassimir >--- >Krassimir Stavrev, PhD, Director of Scientific Support >Hypercube, Inc. Florida Science and Technology Park >1115 N.W. 4th Street Gainesville, Florida 32601 >Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 > >-----Original Message----- >From: Martin McCoustra [SMTP:martin.mccoustra@nottingham.ac.uk] >Sent: Wednesday, April 01, 1998 11:15 AM >To: hyperchem@hyper.com >Subject: HyperChem Dongle and ARCserve backup client > > > >We've recently been trying to get the backing up of our NT 4.0 server >sorted out. We're trying to use the ARCserve client for NT to back up to >a Novell Server via either IPX or TCP/IP connections. Our NT 4.0 server >also acts as the licence manager for our network copy of HyperChem 5 >(we're using version 5.33 of the Rainbow drivers and licence manager). >Are there any known issues with the dongle/dongle drivers/licence >manager that would prevent our backup system even seeing the backup >client software running on our NT server? > Martin McCoustra > From: Fouad Fezzi [fezzi@cit.enscm.fr] Sent: Friday, April 03, 1998 7:52 AM To: Duceroos Cc: hyperchem@hyper.com Subject: Re: Problems with ChemPlus Dear hyperchimists, First of all i think sincerely that hyperchem program for chemist is appreciable. I have hyperchem in network for students since 1995. I think that it's urgent that hypercube edit a strong a guide for installation for users and administrators. I also think that a good knowledge base for people who have problem will be a good idea. Many problem with dongle in network occur without any raison and we have any responses. What do think about that ? Sincerely yours Fezzi Fouad From: platonov [mitht@deom.chph.ras.ru] Sent: Friday, April 03, 1998 8:17 AM To: hyperchem@hyper.com Subject: The PM3 method questions Dear collegues! We study electronic properties in a range of perfluordiarilpoliens - C6H5-(CF2=3DCF2)n-C6H5 by me- ans of polarography and semiempyrical quantum chemi- stry methods such as PM3. In that range of fluor substituted diarilpoliens the correlation bitwin numbers of -CF2=3DCF2- bridges (between two benzene cycles) and value of E(homo)-E(lumo) was observed, the latter value being calculated using RHF/PM3 me- thod in HYPERCHEM 4 for windows. Unfortunately we can't acquire any good correlation using the same method in GAUSSIAN-94. We took Z-Matrix from hyper- chem optimized geometry for each substance transla- ted it into input file for GAUSSIAN-94, specifing in it neccesarible route section and then perform geo- metry optimization in GAUSSIAN-94. Route section example: # RHF/PM3 Guess=3DHuckel FOpt=3D(Z-Matrix) # Pop=3DReg SCF(Conver=3D10) It is necessary to point out that input mat- rixes was absolutely equivalent in terms of geomet- ry details. In addition to it the final optimized geomet- ries for the same substance in Hyperchem and Gaus- sian is quite different from one another. The Hyper- chem obtained final geometry is absolutely planar for all members of represented range (n=3D1-6) while Gaussian obtained geometry is planar only for C6H5- CF2=3DCF2-C6H5 (n=3D1). Another molecules were twisted around axis that combines centres of benzene cycles. Please explain me why this phenomena take place? Is it really can be that some parametrs for PM3 method's hamiltonian in HYPERCHEM is different from corresponding parametrs in GAUSSIAN-94? Could You either give me any literature refe- rences related to PM3 method was used in hyperchem? In the end of this message I've attached input examp- les of z-matrixes for GAUSSIAN and HYPERCHEM and out- put geometry from GAUSSIAN-94 converted to 'zmt' for- mat. If you need in more substantial information let me know about it. Thank you. Sincerely Yours D. Platonov. =EA=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE= =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE= =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=BB =BA Dmitrii V. Platonov - postgraduate student =BA =BA Moscow Lomonosov State Academy of Fine Chemical Technology. =BA =BA 117571, Moscow, Russia =BA =BA phone: (095)515-24-37 =BA =BA e-mail:MITHT@DEOM.CHPH.RAS.RU =BA =E9=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE= =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE= =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=BC --------------0AE78A41844681BE144744E6 RHF/PM3 Hyperchem Input substance C6H5-(CF2=3DCF2)5-C6H5 C 0.000000 0 000.000 0 000.000 0 0 0 0 C 1.390906 1 000.000 0 000.000 0 1 0 0 C 1.411347 1 120.35 1 000.000 0 2 1 0 C 1.410072 1 118.463 1 -.009 1 3 2 1 C 1.38909 1 120.735 1 .011 1 4 3 2 C 1.395976 1 120.269 1 -.006 1 5 4 3 H 1.095555 1 119.262 1 180.002 1 2 1 5 C 1.448693 1 120.834 1 179.991 1 3 2 1 H 1.107001 1 117.567 1 180.013 1 4 3 2 H 1.094338 1 119.687 1 179.995 1 5 4 3 H 1.093779 1 120.202 1 180 1 6 5 4 H 1.094449 1 119.681 1 .001 1 1 2 7 C 1.416427 1 126.081 1 359.971 1 8 3 4 F 1.344912 1 117.59 1 .02 1 13 8 3 F 1.342789 1 116.518 1 179.981 1 8 3 4 C 1.428043 1 125.268 1 180.013 1 13 8 3 C 1.417584 1 125.043 1 -.04 1 16 13 14 C 1.41648 1 125.314 1 179.973 1 17 16 13 F 1.344851 1 117.051 1 -.012 1 17 16 13 F 1.342664 1 116.957 1 179.967 1 16 13 14 C 1.415041 1 125.324 1 -.075 1 18 17 19 C 1.416482 1 125.325 1 179.942 1 21 18 17 F 1.345639 1 117.46 1 -.058 1 21 18 17 C 1.417584 1 125.314 1 179.99 1 22 21 18 C 1.42805 1 125.042 1 179.957 1 24 22 21 F 1.345642 1 117.216 1 179.92 1 18 17 19 F 1.34266 1 117.999 1 -.045 1 24 22 21 C 1.416419 1 125.269 1 179.989 1 25 24 22 C 1.448713 1 126.076 1 179.993 1 28 25 24 F 1.344858 1 117.635 1 179.982 1 22 21 23 F 1.342789 1 117.406 1 -.003 1 28 25 24 C 1.411366 1 120.834 1 180.024 1 29 28 25 C 1.390902 1 120.352 1 180.001 1 32 29 28 C 1.395781 1 120.543 1 .001 1 33 32 29 C 1.395964 1 119.639 1 -.002 1 34 33 32 C 1.389099 1 120.271 1 .002 1 35 34 33 F 1.344917 1 117.139 1 179.994 1 25 24 27 H 1.095555 1 120.388 1 180.001 1 32 29 36 H 1.094449 1 119.682 1 180.001 1 33 32 29 H 1.093778 1 120.159 1 179.999 1 34 33 32 H 1.094339 1 120.044 1 180.002 1 35 34 33 H 1.106997 1 121.698 1 180.004 1 36 35 34 --------------0AE78A41844681BE144744E6 # UHF/PM3 Guess=3DHuckel FOpt=3D(Z-Matrix) # Pop=3DReg SCF(Conver=3D10, MaxCyc=3D200) Geometry optimization for -1,2 C1 C2,1,R1 C3,2,R2,1,A1 C4,3,R3,2,A2,1,D1 C5,4,R4,3,A3,2,D2 C6,5,R5,4,A4,3,D3 H7,2,R6,1,A5,5,D4 C8,3,R7,2,A6,1,D5 H9,4,R8,3,A7,2,D6 H10,5,R9,4,A8,3,D7 H11,6,R10,5,A9,4,D8 H12,1,R11,2,A10,7,D9 C13,8,R12,3,A11,4,D10 F14,13,R13,8,A12,3,D11 F15,8,R14,3,A13,4,D12 C16,13,R15,8,A14,3,D13 C17,16,R16,13,A15,14,D14 C18,17,R17,16,A16,13,D15 F19,17,R18,16,A17,13,D16 F20,16,R19,13,A18,14,D17 C21,18,R20,17,A19,19,D18 C22,21,R21,18,A20,17,D19 F23,21,R22,18,A21,17,D20 C24,22,R23,21,A22,18,D21 C25,24,R24,22,A23,21,D22 F26,18,R25,17,A24,19,D23 F27,24,R26,22,A25,21,D24 C28,25,R27,24,A26,22,D25 C29,28,R28,25,A27,24,D26 F30,22,R29,21,A28,23,D27 F31,28,R30,25,A29,24,D28 C32,29,R31,28,A30,25,D29 C33,32,R32,29,A31,28,D30 C34,33,R33,32,A32,29,D31 C35,34,R34,33,A33,32,D32 C36,35,R35,34,A34,33,D33 F37,25,R36,24,A35,27,D34 H38,32,R37,29,A36,36,D35 H39,33,R38,32,A37,29,D36 H40,34,R39,33,A38,32,D37 H41,35,R40,34,A39,33,D38 H42,36,R41,35,A40,34,D39 R1=3D1.390906 R2=3D1.411347 R3=3D1.410072 R4=3D1.38909 R5=3D1.395976 R6=3D1.095555 R7=3D1.448693 R8=3D1.107001 R9=3D1.094338 R10=3D1.093779 R11=3D1.094449 R12=3D1.416427 R13=3D1.344912 R14=3D1.342789 R15=3D1.428043 R16=3D1.417584 R17=3D1.41648 R18=3D1.344851 R19=3D1.342664 R20=3D1.415041 R21=3D1.416482 R22=3D1.345639 R23=3D1.417584 R24=3D1.42805 R25=3D1.345642 R26=3D1.34266 R27=3D1.416419 R28=3D1.448713 R29=3D1.344858 R30=3D1.342789 R31=3D1.411366 R32=3D1.390902 R33=3D1.395781 R34=3D1.395964 R35=3D1.389099 R36=3D1.344917 R37=3D1.095555 R38=3D1.094449 R39=3D1.093778 R40=3D1.094339 R41=3D1.106997 A1=3D120.35 A2=3D118.463 A3=3D120.735 A4=3D120.269 A5=3D119.262 A6=3D120.834 A7=3D117.567 A8=3D119.687 A9=3D120.202 A10=3D119.681 A11=3D126.081 A12=3D117.59 A13=3D116.518 A14=3D125.268 A15=3D125.043 A16=3D125.314 A17=3D117.051 A18=3D116.957 A19=3D125.324 A20=3D125.325 A21=3D117.46 A22=3D125.314 A23=3D125.042 A24=3D117.216 A25=3D117.999 A26=3D125.269 A27=3D126.076 A28=3D117.635 A29=3D117.406 A30=3D120.834 A31=3D120.352 A32=3D120.543 A33=3D119.639 A34=3D120.271 A35=3D117.139 A36=3D120.388 A37=3D119.682 A38=3D120.159 A39=3D120.044 A40=3D121.698 D1=3D-.009 D2=3D.011 D3=3D-.006 D4=3D180.002 D5=3D179.991 D6=3D180.013 D7=3D179.995 D8=3D180.0 D9=3D.001 D10=3D359.971 D11=3D.02 D12=3D179.981 D13=3D180.013 D14=3D-.04 D15=3D179.973 D16=3D-.012 D17=3D179.967 D18=3D-.075 D19=3D179.942 D20=3D-.058 D21=3D179.99 D22=3D179.957 D23=3D179.92 D24=3D-.045 D25=3D179.989 D26=3D179.993 D27=3D179.982 D28=3D-.003 D29=3D180.024 D30=3D180.001 D31=3D.001 D32=3D-.002 D33=3D.002 D34=3D179.994 D35=3D180.001 D36=3D180.001 D37=3D179.999 D38=3D180.002 D39=3D180.004 --------------0AE78A41844681BE144744E6 RHF/PM3 Gaussian 94 - output substance C6H5-(CF2=3DCF2)5-C6H5 C 0.000000 0 000.000 0 000.000 0 0 0 0 C 1.389145 1 000.000 0 000.000 0 1 0 0 C 1.400524 1 119.991 1 000.000 0 2 1 0 C 1.399503 1 119.262 1 -.027 1 3 2 1 C 1.388279 1 120.423 1 .045 1 4 3 2 C 1.390827 1 120.06 1 -.029 1 5 4 3 H 1.096345 1 119.214 1 180.029 1 2 1 5 C 1.469652 1 120.75 1 179.975 1 3 2 1 H 1.106752 1 118.161 1 180.056 1 4 3 2 H 1.095131 1 119.717 1 179.964 1 5 4 3 H 1.095133 1 120.102 1 179.998 1 6 5 4 H 1.095347 1 119.684 1 .017 1 1 2 7 C 1.369076 1 125.68 1 359.131 1 8 3 4 F 1.343482 1 120.771 1 .651 1 13 8 3 F 1.341292 1 116.311 1 178.846 1 8 3 4 C 1.476027 1 124.145 1 180.2 1 13 8 3 C 1.365049 1 123.854 1 30.748 1 16 13 14 C 1.476355 1 124.037 1 180.918 1 17 16 13 F 1.339307 1 120.135 1 1.296 1 17 16 13 F 1.338181 1 116.031 1 210.423 1 16 13 14 C 1.364989 1 123.976 1 28.31 1 18 17 19 C 1.476399 1 123.97 1 180.712 1 21 18 17 F 1.338542 1 120.177 1 1.183 1 21 18 17 C 1.365079 1 124.03 1 208.747 1 22 21 18 C 1.476027 1 123.86 1 180.926 1 24 22 21 F 1.338549 1 115.851 1 207.852 1 18 17 19 F 1.338187 1 120.111 1 1.257 1 24 22 21 C 1.369066 1 124.144 1 211.138 1 25 24 22 C 1.469652 1 125.681 1 180.192 1 28 25 24 F 1.339303 1 115.826 1 207.922 1 22 21 23 F 1.341288 1 118.007 1 .489 1 28 25 24 C 1.400533 1 120.75 1 179.181 1 29 28 25 C 1.389145 1 119.991 1 179.988 1 32 29 28 C 1.39169 1 120.409 1 -.016 1 33 32 29 C 1.390825 1 119.855 1 .023 1 34 33 32 C 1.388286 1 120.06 1 -.006 1 35 34 33 F 1.343484 1 115.086 1 210.392 1 25 24 27 H 1.096346 1 120.796 1 179.958 1 32 29 36 H 1.095347 1 119.684 1 179.986 1 33 32 29 H 1.095133 1 120.042 1 180.021 1 34 33 32 H 1.095132 1 120.223 1 180.001 1 35 34 33 H 1.106754 1 121.415 1 179.969 1 36 35 34 From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Friday, April 03, 1998 8:20 AM To: 'platonov' Cc: 'hyperchem@hyper.com' Subject: RE: The PM3 method questions Here are the references for the PM3 method in HyperChem: J. Stewart, J. Comput. Chem. 10 (1989) 209; ibid. 10 (1989) 221 J. Stewart, J. Computer-Aided Mol. Design 1-105 (1990) Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: platonov [SMTP:mitht@deom.chph.ras.ru] Sent: Friday, April 03, 1998 8:17 AM To: hyperchem@hyper.com Subject: The PM3 method questions Dear collegues! We study electronic properties in a range of perfluordiarilpoliens - C6H5-(CF2=3DCF2)n-C6H5 by me- ans of polarography and semiempyrical quantum chemi- stry methods such as PM3. In that range of fluor substituted diarilpoliens the correlation bitwin numbers of -CF2=3DCF2- bridges (between two benzene cycles) and value of E(homo)-E(lumo) was observed, the latter value being calculated using RHF/PM3 me- thod in HYPERCHEM 4 for windows. Unfortunately we can't acquire any good correlation using the same method in GAUSSIAN-94. We took Z-Matrix from hyper- chem optimized geometry for each substance transla- ted it into input file for GAUSSIAN-94, specifing in it neccesarible route section and then perform geo- metry optimization in GAUSSIAN-94. Route section example: # RHF/PM3 Guess=3DHuckel FOpt=3D(Z-Matrix) # Pop=3DReg SCF(Conver=3D10) It is necessary to point out that input mat- rixes was absolutely equivalent in terms of geomet- ry details. In addition to it the final optimized geomet- ries for the same substance in Hyperchem and Gaus- sian is quite different from one another. The Hyper- chem obtained final geometry is absolutely planar for all members of represented range (n=3D1-6) while Gaussian obtained geometry is planar only for C6H5- CF2=3DCF2-C6H5 (n=3D1). Another molecules were twisted around axis that combines centres of benzene cycles. Please explain me why this phenomena take place? Is it really can be that some parametrs for PM3 method's hamiltonian in HYPERCHEM is different from corresponding parametrs in GAUSSIAN-94? Could You either give me any literature refe- rences related to PM3 method was used in hyperchem? In the end of this message I've attached input examp- les of z-matrixes for GAUSSIAN and HYPERCHEM and out- put geometry from GAUSSIAN-94 converted to 'zmt' for- mat. If you need in more substantial information let me know about it. Thank you. Sincerely Yours D. Platonov. =EA=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE = =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE = =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=BB =BA Dmitrii V. Platonov - postgraduate student =BA =BA Moscow Lomonosov State Academy of Fine Chemical Technology. =BA =BA 117571, Moscow, Russia =BA =BA phone: (095)515-24-37 =BA =BA e-mail:MITHT@DEOM.CHPH.RAS.RU =BA =E9=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE = =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE = =EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=EE=BC --------------0AE78A41844681BE144744E6 RHF/PM3 Hyperchem Input substance C6H5-(CF2=3DCF2)5-C6H5 C 0.000000 0 000.000 0 000.000 0 0 0 0 C 1.390906 1 000.000 0 000.000 0 1 0 0 C 1.411347 1 120.35 1 000.000 0 2 1 0 C 1.410072 1 118.463 1 -.009 1 3 2 1 C 1.38909 1 120.735 1 .011 1 4 3 2 C 1.395976 1 120.269 1 -.006 1 5 4 3 H 1.095555 1 119.262 1 180.002 1 2 1 5 C 1.448693 1 120.834 1 179.991 1 3 2 1 H 1.107001 1 117.567 1 180.013 1 4 3 2 H 1.094338 1 119.687 1 179.995 1 5 4 3 H 1.093779 1 120.202 1 180 1 6 5 4 H 1.094449 1 119.681 1 .001 1 1 2 7 C 1.416427 1 126.081 1 359.971 1 8 3 4 F 1.344912 1 117.59 1 .02 1 13 8 3 F 1.342789 1 116.518 1 179.981 1 8 3 4 C 1.428043 1 125.268 1 180.013 1 13 8 3 C 1.417584 1 125.043 1 -.04 1 16 13 14 C 1.41648 1 125.314 1 179.973 1 17 16 13 F 1.344851 1 117.051 1 -.012 1 17 16 13 F 1.342664 1 116.957 1 179.967 1 16 13 14 C 1.415041 1 125.324 1 -.075 1 18 17 19 C 1.416482 1 125.325 1 179.942 1 21 18 17 F 1.345639 1 117.46 1 -.058 1 21 18 17 C 1.417584 1 125.314 1 179.99 1 22 21 18 C 1.42805 1 125.042 1 179.957 1 24 22 21 F 1.345642 1 117.216 1 179.92 1 18 17 19 F 1.34266 1 117.999 1 -.045 1 24 22 21 C 1.416419 1 125.269 1 179.989 1 25 24 22 C 1.448713 1 126.076 1 179.993 1 28 25 24 F 1.344858 1 117.635 1 179.982 1 22 21 23 F 1.342789 1 117.406 1 -.003 1 28 25 24 C 1.411366 1 120.834 1 180.024 1 29 28 25 C 1.390902 1 120.352 1 180.001 1 32 29 28 C 1.395781 1 120.543 1 .001 1 33 32 29 C 1.395964 1 119.639 1 -.002 1 34 33 32 C 1.389099 1 120.271 1 .002 1 35 34 33 F 1.344917 1 117.139 1 179.994 1 25 24 27 H 1.095555 1 120.388 1 180.001 1 32 29 36 H 1.094449 1 119.682 1 180.001 1 33 32 29 H 1.093778 1 120.159 1 179.999 1 34 33 32 H 1.094339 1 120.044 1 180.002 1 35 34 33 H 1.106997 1 121.698 1 180.004 1 36 35 34 --------------0AE78A41844681BE144744E6 # UHF/PM3 Guess=3DHuckel FOpt=3D(Z-Matrix) # Pop=3DReg SCF(Conver=3D10, MaxCyc=3D200) Geometry optimization for -1,2 C1 C2,1,R1 C3,2,R2,1,A1 C4,3,R3,2,A2,1,D1 C5,4,R4,3,A3,2,D2 C6,5,R5,4,A4,3,D3 H7,2,R6,1,A5,5,D4 C8,3,R7,2,A6,1,D5 H9,4,R8,3,A7,2,D6 H10,5,R9,4,A8,3,D7 H11,6,R10,5,A9,4,D8 H12,1,R11,2,A10,7,D9 C13,8,R12,3,A11,4,D10 F14,13,R13,8,A12,3,D11 F15,8,R14,3,A13,4,D12 C16,13,R15,8,A14,3,D13 C17,16,R16,13,A15,14,D14 C18,17,R17,16,A16,13,D15 F19,17,R18,16,A17,13,D16 F20,16,R19,13,A18,14,D17 C21,18,R20,17,A19,19,D18 C22,21,R21,18,A20,17,D19 F23,21,R22,18,A21,17,D20 C24,22,R23,21,A22,18,D21 C25,24,R24,22,A23,21,D22 F26,18,R25,17,A24,19,D23 F27,24,R26,22,A25,21,D24 C28,25,R27,24,A26,22,D25 C29,28,R28,25,A27,24,D26 F30,22,R29,21,A28,23,D27 F31,28,R30,25,A29,24,D28 C32,29,R31,28,A30,25,D29 C33,32,R32,29,A31,28,D30 C34,33,R33,32,A32,29,D31 C35,34,R34,33,A33,32,D32 C36,35,R35,34,A34,33,D33 F37,25,R36,24,A35,27,D34 H38,32,R37,29,A36,36,D35 H39,33,R38,32,A37,29,D36 H40,34,R39,33,A38,32,D37 H41,35,R40,34,A39,33,D38 H42,36,R41,35,A40,34,D39 R1=3D1.390906 R2=3D1.411347 R3=3D1.410072 R4=3D1.38909 R5=3D1.395976 R6=3D1.095555 R7=3D1.448693 R8=3D1.107001 R9=3D1.094338 R10=3D1.093779 R11=3D1.094449 R12=3D1.416427 R13=3D1.344912 R14=3D1.342789 R15=3D1.428043 R16=3D1.417584 R17=3D1.41648 R18=3D1.344851 R19=3D1.342664 R20=3D1.415041 R21=3D1.416482 R22=3D1.345639 R23=3D1.417584 R24=3D1.42805 R25=3D1.345642 R26=3D1.34266 R27=3D1.416419 R28=3D1.448713 R29=3D1.344858 R30=3D1.342789 R31=3D1.411366 R32=3D1.390902 R33=3D1.395781 R34=3D1.395964 R35=3D1.389099 R36=3D1.344917 R37=3D1.095555 R38=3D1.094449 R39=3D1.093778 R40=3D1.094339 R41=3D1.106997 A1=3D120.35 A2=3D118.463 A3=3D120.735 A4=3D120.269 A5=3D119.262 A6=3D120.834 A7=3D117.567 A8=3D119.687 A9=3D120.202 A10=3D119.681 A11=3D126.081 A12=3D117.59 A13=3D116.518 A14=3D125.268 A15=3D125.043 A16=3D125.314 A17=3D117.051 A18=3D116.957 A19=3D125.324 A20=3D125.325 A21=3D117.46 A22=3D125.314 A23=3D125.042 A24=3D117.216 A25=3D117.999 A26=3D125.269 A27=3D126.076 A28=3D117.635 A29=3D117.406 A30=3D120.834 A31=3D120.352 A32=3D120.543 A33=3D119.639 A34=3D120.271 A35=3D117.139 A36=3D120.388 A37=3D119.682 A38=3D120.159 A39=3D120.044 A40=3D121.698 D1=3D-.009 D2=3D.011 D3=3D-.006 D4=3D180.002 D5=3D179.991 D6=3D180.013 D7=3D179.995 D8=3D180.0 D9=3D.001 D10=3D359.971 D11=3D.02 D12=3D179.981 D13=3D180.013 D14=3D-.04 D15=3D179.973 D16=3D-.012 D17=3D179.967 D18=3D-.075 D19=3D179.942 D20=3D-.058 D21=3D179.99 D22=3D179.957 D23=3D179.92 D24=3D-.045 D25=3D179.989 D26=3D179.993 D27=3D179.982 D28=3D-.003 D29=3D180.024 D30=3D180.001 D31=3D.001 D32=3D-.002 D33=3D.002 D34=3D179.994 D35=3D180.001 D36=3D180.001 D37=3D179.999 D38=3D180.002 D39=3D180.004 --------------0AE78A41844681BE144744E6 RHF/PM3 Gaussian 94 - output substance C6H5-(CF2=3DCF2)5-C6H5 C 0.000000 0 000.000 0 000.000 0 0 0 0 C 1.389145 1 000.000 0 000.000 0 1 0 0 C 1.400524 1 119.991 1 000.000 0 2 1 0 C 1.399503 1 119.262 1 -.027 1 3 2 1 C 1.388279 1 120.423 1 .045 1 4 3 2 C 1.390827 1 120.06 1 -.029 1 5 4 3 H 1.096345 1 119.214 1 180.029 1 2 1 5 C 1.469652 1 120.75 1 179.975 1 3 2 1 H 1.106752 1 118.161 1 180.056 1 4 3 2 H 1.095131 1 119.717 1 179.964 1 5 4 3 H 1.095133 1 120.102 1 179.998 1 6 5 4 H 1.095347 1 119.684 1 .017 1 1 2 7 C 1.369076 1 125.68 1 359.131 1 8 3 4 F 1.343482 1 120.771 1 .651 1 13 8 3 F 1.341292 1 116.311 1 178.846 1 8 3 4 C 1.476027 1 124.145 1 180.2 1 13 8 3 C 1.365049 1 123.854 1 30.748 1 16 13 14 C 1.476355 1 124.037 1 180.918 1 17 16 13 F 1.339307 1 120.135 1 1.296 1 17 16 13 F 1.338181 1 116.031 1 210.423 1 16 13 14 C 1.364989 1 123.976 1 28.31 1 18 17 19 C 1.476399 1 123.97 1 180.712 1 21 18 17 F 1.338542 1 120.177 1 1.183 1 21 18 17 C 1.365079 1 124.03 1 208.747 1 22 21 18 C 1.476027 1 123.86 1 180.926 1 24 22 21 F 1.338549 1 115.851 1 207.852 1 18 17 19 F 1.338187 1 120.111 1 1.257 1 24 22 21 C 1.369066 1 124.144 1 211.138 1 25 24 22 C 1.469652 1 125.681 1 180.192 1 28 25 24 F 1.339303 1 115.826 1 207.922 1 22 21 23 F 1.341288 1 118.007 1 .489 1 28 25 24 C 1.400533 1 120.75 1 179.181 1 29 28 25 C 1.389145 1 119.991 1 179.988 1 32 29 28 C 1.39169 1 120.409 1 -.016 1 33 32 29 C 1.390825 1 119.855 1 .023 1 34 33 32 C 1.388286 1 120.06 1 -.006 1 35 34 33 F 1.343484 1 115.086 1 210.392 1 25 24 27 H 1.096346 1 120.796 1 179.958 1 32 29 36 H 1.095347 1 119.684 1 179.986 1 33 32 29 H 1.095133 1 120.042 1 180.021 1 34 33 32 H 1.095132 1 120.223 1 180.001 1 35 34 33 H 1.106754 1 121.415 1 179.969 1 36 35 34 From: Maris Utinans [utinans@ktf.rtu.lv] Sent: Saturday, April 04, 1998 3:59 AM To: hyperchem@hyper.com Subject: Cl parametres for ZINDOS Dear Hyperchem users, Are the parametres for Cl (ZINDOS methods) available? I will be grateful for any information, Maris Utinans From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Monday, April 06, 1998 9:24 AM To: 'Maris Utinans' Cc: 'hyperchem@hyper.com' Subject: RE: Cl parametres for ZINDOS Hi, Yes, HyperChem has parameters for Zindo/S for the 1st row transition metals as well as other elements, such as Mg, Ca, H, C, N, O, F and S. The parameters are taken from the original work of Mike Zerner's group at the University of Florida. Note that these parameters are obtained from singly excited configuration interaction (CI) calculations and, therefore, they are expected to give best reproduction of the electronic spectra at this, CIS, level of theory. For more details, please consult the HyperChem manuals, now also downloadable from www.hyper.com/products/evaluation/hyper5/eval5download.htm. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Maris Utinans [SMTP:utinans@ktf.rtu.lv] Sent: Saturday, April 04, 1998 3:59 AM To: hyperchem@hyper.com Subject: Cl parametres for ZINDOS Dear Hyperchem users, Are the parametres for Cl (ZINDOS methods) available? I will be grateful for any information, Maris Utinans From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Monday, April 06, 1998 6:29 PM To: hyperchem@hyper.com Subject: General question about keywords and DDE messages Dear HyperChemists, I am preparing a utility (windows 95) that deals with keywords of many computational chemistry programs. This program is going to be freeware so I need your help to make it as usefull as possible. Send me please lists of keywords (complete ones if possible) from the softwares commonly used in your daily research like mopac, spartan, gaussian, etc. I will try my best to build another useful and friendly program. For whom who is interested to see my work as a programmer, please refer to the following link and download HyperSpin, a HyperChem add-on to perfom conformational search of dihedrals. The pack also includes a logviewer for HC, and a HyperRemote module that helps develpers to deal with DDE messages. http://www.ifi.unicamp.br/~cyrillo/hyperspin/hspin.html (a new version with some bugs fixed and a better logviewer will be available soon) Thans in advance for your help, best regards, Marcio Cyrillo From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Monday, April 06, 1998 6:31 PM To: hyperchem@hyper.com Subject: DDE messages Dear HyperChemists, Could someone please send me the list with the newest DDE messages included in HyperChem 5.1? I want to include them in HyperRemote files. Thanks in advance for your help, Marcio Cyrillo From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, April 07, 1998 8:33 AM To: 'Marcio Cyrillo - pos' Cc: 'hyperchem@hyper.com' Subject: RE: DDE messages Hi: There are four new Hcl-commands that were added to the list in HyperChem 5.1, see below. declare-float: Command. Arg list: string. Declare a new floating-point variable. mode-symmetry: Command. Arg list: unregistered. (i) Irreducible representation of the i-th vibrational mode. molecular-symmetry: Variable, Read/Write. Type: string. Point group of the system, if known. orbital-symmetry: Variable, Read/Write. Type: vector of string. (i) Irreducible representation of the i-th orbital. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Marcio Cyrillo - pos [SMTP:cyrillo@ifi.unicamp.br] Sent: Monday, April 06, 1998 6:31 PM To: hyperchem@hyper.com Subject: DDE messages Dear HyperChemists, Could someone please send me the list with the newest DDE messages included in HyperChem 5.1? I want to include them in HyperRemote files. Thanks in advance for your help, Marcio Cyrillo From: Maciej Turowski [turowski@ipc.kit.ac.jp] Sent: Sunday, April 12, 1998 11:58 PM To: hyperchem@hyper.com Subject: Ab initio and Bismuth? Dear Hyperchemists, Does anybody know about a basis set that would include data for Bismuth? Thanks in advance, Maciej Turowski, Ph.D. Kyoto Institute of Technology From: jsalb@ix.netcom.com Sent: Monday, April 13, 1998 1:49 PM To: hyperchem@hyper.com Subject: Crash with PM3 I'm running HyperChem 5.1 Professional on NT 4.0 with Service Pack 3, a Pentium Pro 200 MHz and 64 Mb RAM. While HC 5.1 is, in general, functioning very smoothly, I have one persistent problem. Trying to run a PM3 single-point calculation always generates a Dr. Watson error and a program crash. All other ab initio force fields work fine. Only PM3 crashes. I have checked the ndo.exe and PM3_.abp file dates and sizes, and they are all correct. Can anyone confirm that they are successfully running PM3 force fields in HyperChem 5.1 under NT4? Thanks, Jesse From: Marcio Cyrillo - pos Message-Id: [199804131819.PAA04132@dfa.ifi.unicamp.br] Sent: Monday, April 13, 1998 2:19 PM To: hyperchem@hyper.com Subject: new version of LogViewer Dear HyperChemists, I just have made available a new version of LogViewer (HyperChem) for users who have HyperSpin installed in their computers. Refer to http://www.ifi.unicamp.br/~cyrillo/hyperspin/hspin.html to do the download. Thanks, regards, Marcio. From: Maciej Turowski [turowski@ipc.kit.ac.jp] Sent: Monday, April 13, 1998 9:22 PM To: Jesse Salb Cc: hyperchem@hyper.com Subject: Re: Crash with PM3 Hi Jesse, Although I'm using HC 5.02 in WinNT 4.0 Workstation, PM3 method seems to be O.K. I've never noticed such a crash. Nevertheless, I've found several interesting bugs (don't know whether they come from HyperChem or my hardware) I'm gonna report here in a few days. Sincerely, Maciej Turowski Jesse Salb wrote: > I'm running HyperChem 5.1 Professional on NT 4.0 with Service Pack 3, a > Pentium Pro 200 MHz and 64 Mb RAM. > While HC 5.1 is, in general, functioning very smoothly, I have one > persistent problem. Trying to run a PM3 single-point calculation always > generates a Dr. Watson error and a program crash. > All other ab initio force fields work fine. Only PM3 crashes. I have > checked the ndo.exe and PM3_.abp file dates and sizes, and they are all > correct. > Can anyone confirm that they are successfully running PM3 force fields > in HyperChem 5.1 under NT4? > Thanks, > Jesse From: Adam Jean-Mi [adam@chor.ucl.ac.be] Sent: Monday, April 13, 1998 5:33 PM To: hyperchem@hyper.com Subject: Crash with PM3 under NT 4.0 Hi, I am running HC 5.1 on a PII266 MMX with 64 Mb RAM under NT 4.0 UK (SP3)and PM3 is working ok. Hope you'll find what's wrong, Jean-Michel ----------------------------- Jean-Michel Adam network admin and PhD Student when I have got time! Laboratoire de Chimie Organique de Synthese Universite de Louvain (U.C.L. Belgium) ----------------------------- From: Laurence Lavelle [lavelle@mbi.ucla.edu] Sent: Tuesday, April 14, 1998 4:10 PM To: Maciej Turowski; Jesse Salb Cc: hyperchem@hyper.com Subject: Re: Crash with PM3 Hi Jesse & Maciej, I'm running HyperChem 5.02 Professional on NT 4.0 with Service Pack 3, dual Pentium 133MHz and 192 MB RAM. Last year I had the following error message: When doing ab initio calculations I got "gauss.exe -application error" For example, "gauss.exe -application error The instruction at 0x0046818a referenced memory at 0x2769aa8f. The memory could not be written." It appears to be the same instruction causing the problem, i.e., "gauss.exe -application error The instruction at 0x0046818a referenced memory at .................. The memory could not be written." After some months this error message could not be solved and I decided to use Gaussian 94 for ab initio work. Everything else in HC 5.02 was OK, but the above error was not solved by me, HyperCube and many other users. Laurence At 10:21 AM 4/14/98 +0900, Maciej Turowski wrote: >Hi Jesse, >Although I'm using HC 5.02 in WinNT 4.0 Workstation, PM3 method seems to >be O.K. I've never noticed such a crash. >Nevertheless, I've found several interesting bugs (don't know whether >they come from HyperChem or my hardware) I'm gonna report here in a few >days. > Sincerely, > Maciej Turowski > >Jesse Salb wrote: > > I'm running HyperChem 5.1 Professional on NT 4.0 with Service >Pack 3, a > > Pentium Pro 200 MHz and 64 Mb RAM. > > While HC 5.1 is, in general, functioning very smoothly, I have >one > > persistent problem. Trying to run a PM3 single-point >calculation always > > generates a Dr. Watson error and a program crash. > > All other ab initio force fields work fine. Only PM3 crashes. >I have > > checked the ndo.exe and PM3_.abp file dates and sizes, and >they are all > > correct. > > Can anyone confirm that they are successfully running PM3 >force fields > > in HyperChem 5.1 under NT4? > > Thanks, > > Jesse > > > """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""" Laurence Lavelle, Ph.D. University of California Los Angeles Molecular Biology Institute, and Department of Chemistry & Biochemistry Laboratory of Structural Biology & Molecular Medicine Los Angeles, CA 90095-1570, USA Email:LAVELLE@MBI.UCLA.EDU Phone (Lab): (310) 206-8270 Phone (Office): (310) 825-2083 Fax: (310) 267-1957 http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html """""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""" """""""""""""""""""" It will be a great day when schools have all the money they need, and the military has bake day sales. In nature's infinite book of secrecy A little I can read. From: listadmin@hyper.com Sent: Friday, April 17, 1998 7:38 AM To: hyperchem@hyper.com Subject: MNDO/d PARAMETERS To: hyperchem@hyper.com Subject: MNDO/d PARAMETERS Date: Fri, 17 Apr 1998 11:38:21 0000 Sender: listadmin@hyper.com Precedence: bulk Reply-To: "J.M.MAUD" Organization: University of Wales Swansea Dear Colleague, I am currently attempting to improve the aluminium parameters in PM3 for the description of organoaluminum compounds; for various reasons MNDO, AM1 and PM3 are all inadequate. Having recently obtained Hyperchem 5., I decided to compare MNDO/d with my new PM3 parameterisation for Al. Unfortunately I was unable to reproduce Thiel's literature calculations, e.g., the heat of formation of Me3Al. Inspection of the second MNDO/d parameter file MNDOD-2.ABP reveals that the so called derived parameters D1, D2, AM, AD and AQ are set equal to zero. This is also the case for other second row elements. Is this an error - did someone forget to include them ? - or are the integrals calculated in a different manner in MNDO/d ? Best wishes John Maud Department of Chemistry University of Wales Swansea Singleton Park Swansea SA2 8PP UK J.M.Maud@Swansea.ac.uk From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Friday, April 17, 1998 10:14 AM To: 'J.M.MAUD@swansea.ac.uk' Cc: 'hyperchem@hyper.com' Subject: RE: MNDO/d PARAMETERS John: According to our developers, the implementation of MNDO/d in HyperChem is based on the following papers of Walter Thiel's group: [1] Walter Thiel & Alexander A. Voityuk, "Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary results." Theoretica Chimica Acta 81: 391-404 (1992). [2] Walter Thiel & Alexander A. Voityuk, "Extension of MNDO to d Orbitals: Parameter and Results for the Halogens." Int'l Journal of Quantum Chemistry 44: 807-829 (1992). [3] Walter Thiel & Alexander A. Voityuk, "Extension of MNDO to d orbitals: parameters and results for silicon." Journal of Molecular Structure (Theochem) 313: 141-154 (1994). [4] Walter Thiel & Alexander A. Voityuk, "Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group." Journal of Physical Chemistry 100: 616-626 (1996). I am not sure they have the dipole, dipole-dipole, etc. terms, that you mentioned, included in their work - I have to check on this. We have a separate semiempirical method button for MNDO/d because MNDO/d has different parameters for certain atoms that are already in the MNDO set. Other than that, our implementations of MNDO and MNDO/d are the same. If the user were to edit the MNDO parameter files to contain MNDO/d parameters, they would get MNDO/d results. In the fourth MNDO/d paper[4], Thiel & Voityuk introduced some bonding dependencies into certain parameters, but HyperChem does not support these dependencies at the present time. In the parameter files where such choices occur, we have taken the more general case, indicated by * in the table below. For Al-H, Al-C and Al-Al bonds, Al alpha = 1.387880 For all other Al, Al alpha = 1.439879 * For Na-H and Na-C bonds, Na alpha = 1.052252 *For all other Na, Na alpha = 1.170102* * For Mg-H bonds, Mg alpha = 1.350530 For Mg-C and Mg-S bonds, Mg alpha = 1.481721 For all other Mg, Mg alpha = 1.621470 * Each element has a single parameter set which cannot be varied or excepted in any single calculation. For example if a system contains both Al-H (exception) and Al-Cl (default) bonds, the user will have to choose a single alpha parameter to apply to every Al atom in the molecule. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: listadmin@hyper.com [SMTP:listadmin@hyper.com] Sent: Friday, April 17, 1998 7:38 AM To: hyperchem@hyper.com Subject: MNDO/d PARAMETERS Reply-To: "J.M.MAUD" Organization: University of Wales Swansea Dear Colleague, I am currently attempting to improve the aluminium parameters in PM3 for the description of organoaluminum compounds; for various reasons MNDO, AM1 and PM3 are all inadequate. Having recently obtained Hyperchem 5., I decided to compare MNDO/d with my new PM3 parameterisation for Al. Unfortunately I was unable to reproduce Thiel's literature calculations, e.g., the heat of formation of Me3Al. Inspection of the second MNDO/d parameter file MNDOD-2.ABP reveals that the so called derived parameters D1, D2, AM, AD and AQ are set equal to zero. This is also the case for other second row elements. Is this an error - did someone forget to include them ? - or are the integrals calculated in a different manner in MNDO/d ? Best wishes John Maud Department of Chemistry University of Wales Swansea Singleton Park Swansea SA2 8PP UK J.M.Maud@Swansea.ac.uk From: cddbar@interaccess.com Sent: Sunday, March 01, 1998 5:57 PM To: hyperchem@hyper.com Subject: Question: How do I make a radical? Hello, I have a question: Using hyperchem How Do I Make a Radical? I have not had any luck. The only thing I have done that is close to a radical is changing the spin multiplicity, forcing unpaired electrons. Thanks for your help. From: KELLER JOHN W [ffjwk@aurora.alaska.edu] Sent: Monday, April 20, 1998 1:59 AM To: hyperchem@hyper.com Subject: chemplus 1.6 errors Hi, I just installed Chemplus 1.6 over working versions of HC 5.1 Pro, network version. This is installed on Win95 workstations with the license server on a NT 4.0 server that also is the logon server for the workstations. The HC 5.1 installed easily as an upgrade to 4.0, automatically finding the license server etc. And still no license problem. Now Presentations will draw a molecule, but when you try to get an orbital after doing Compute, Orbitals in HC, an error message is returned ("error getting the orbital" etc) and the orbital outline in HC is changed (to a 2D form?). Problem 2, is on another computer set up with HC v 5.02 and a hardware lock (win95 os), and also with ChemPlus 1.6 recently installed, when I try to get a molecule in presentations it says "cant find a running copy of HC", although of course there is a running HC. Any suggestions? John Keller Univ of Alaska Fairbanks From: Stavrev, Krassimir Sent: Monday, April 20, 1998 9:08 AM To: 'cddbar@interaccess.com' Subject: RE: Question: How do I make a radical? I think you are doing it right by defining the total charge and the spin multiplicity of the molecule. In the case of open-shell doublets, I would recommend semiempirical methods such as AM1 or PM3 and UHF as a SCF method. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: cddbar@interaccess.com [SMTP:cddbar@interaccess.com] Sent: Sunday, March 01, 1998 5:57 PM To: hyperchem@hyper.com Subject: Question: How do I make a radical? Hello, I have a question: Using hyperchem How Do I Make a Radical? I have not had any luck. The only thing I have done that is close to a radical is changing the spin multiplicity, forcing unpaired electrons. Thanks for your help. From: Stavrev, Krassimir Sent: Monday, April 20, 1998 9:31 AM To: 'KELLER JOHN W' Subject: RE: chemplus 1.6 errors John: Check your win.ini settings to verify that they point correctly to HyperChem and ChemPlus, for example: [HyperChem] ChemPlusPath=C:\HYPER51\PROGRAM\CHEMPLUS ChemExePath=C:\HYPER51\PROGRAM ChemParmPath=C:\HYPER51\RUNFILES This refers mostly to your second question. Errors in getting the orbitals into Presentations of version 5.1 were reported by another user recently; we are looking into this now - will let you know. For the time being you may use the HyperChem orbital visualization utilities. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: KELLER JOHN W [SMTP:ffjwk@aurora.alaska.edu] Sent: Monday, April 20, 1998 1:59 AM To: hyperchem@hyper.com Subject: chemplus 1.6 errors Hi, I just installed Chemplus 1.6 over working versions of HC 5.1 Pro, network version. This is installed on Win95 workstations with the license server on a NT 4.0 server that also is the logon server for the workstations. The HC 5.1 installed easily as an upgrade to 4.0, automatically finding the license server etc. And still no license problem. Now Presentations will draw a molecule, but when you try to get an orbital after doing Compute, Orbitals in HC, an error message is returned ("error getting the orbital" etc) and the orbital outline in HC is changed (to a 2D form?). Problem 2, is on another computer set up with HC v 5.02 and a hardware lock (win95 os), and also with ChemPlus 1.6 recently installed, when I try to get a molecule in presentations it says "cant find a running copy of HC", although of course there is a running HC. Any suggestions? John Keller Univ of Alaska Fairbanks From: jsalb@ix.netcom.com Sent: Monday, April 20, 1998 11:12 AM To: hyperchem@hyper.com Subject: Re: chemplus 1.6 errors John is correct. Even after running an orbital in HyperChem 5.1, Presentations 1.6 gives the error message " Error getting HyperChem orbital. Type mismatch". Is there any patch for this? Jesse On Sun, 19 Apr 1998 21:59:03 -0800 (AKDT), you wrote: > >Hi, >I just installed Chemplus 1.6 over working versions of HC 5.1 Pro, >network >version. This is installed on Win95 workstations with the license server >on a NT 4.0 server that also is the logon server for the workstations. > >The HC 5.1 installed easily as an upgrade to 4.0, automatically finding >the license server etc. And still no license problem. Now Presentations >will draw a molecule, but when you try to get an orbital after doing >Compute, Orbitals in HC, an error message is returned ("error getting >the >orbital" etc) and the orbital outline in HC is changed (to a 2D form?). > >Problem 2, is on another computer set up with HC v 5.02 and a hardware >lock (win95 os), and also with ChemPlus 1.6 recently installed, when I >try >to get a molecule in presentations it says >"cant find a running copy of HC", although of course there is a running >HC. > >Any suggestions? > >John Keller >Univ of Alaska Fairbanks From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Monday, April 20, 1998 11:40 AM To: 'hyerchem@hyper.com' Subject: RE: chemplus 1.6 errors No - as I noted, errors in getting the orbitals into ChemPlus Presentations with HyperChem version 5.1 were reported to us only recently; we are looking into this now. In the meantime, one may use the HyperChem 5.1 orbital visualization for the same purposes. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: jsalb@ix.netcom.com [SMTP:jsalb@ix.netcom.com] Sent: Monday, April 20, 1998 11:12 AM To: hyperchem@hyper.com Subject: Re: chemplus 1.6 errors John is correct. Even after running an orbital in HyperChem 5.1, Presentations 1.6 gives the error message " Error getting HyperChem orbital. Type mismatch". Is there any patch for this? Jesse On Sun, 19 Apr 1998 21:59:03 -0800 (AKDT), you wrote: > >Hi, >I just installed Chemplus 1.6 over working versions of HC 5.1 Pro, >network >version. This is installed on Win95 workstations with the license server >on a NT 4.0 server that also is the logon server for the workstations. > >The HC 5.1 installed easily as an upgrade to 4.0, automatically finding >the license server etc. And still no license problem. Now Presentations >will draw a molecule, but when you try to get an orbital after doing >Compute, Orbitals in HC, an error message is returned ("error getting >the >orbital" etc) and the orbital outline in HC is changed (to a 2D form?). > >Problem 2, is on another computer set up with HC v 5.02 and a hardware >lock (win95 os), and also with ChemPlus 1.6 recently installed, when I >try >to get a molecule in presentations it says >"cant find a running copy of HC", although of course there is a running >HC. > >Any suggestions? > >John Keller >Univ of Alaska Fairbanks From: Maria Josefa Rodriguez Yunta [mjryun@eucmax.sim.ucm.es] Sent: Thursday, April 23, 1998 9:41 AM Subject: problem 1 Dear sirs, Using Hyperchem 5.01, I am currently doing ab initio calculations on a C16N4H14 compound, using minimal basis set (STO-3G). After a time running on 'energy minimization', the PC crashes, screen is blue and I get a Warning saying that it was called from 0028:COFF2342 in VXD UTD(01)+000000BA and a second one of a serious error on 0028:COOO35D5 in VXD UMM(01)+000025D5. Would this mean that I am short of RAM memory? I actually have 32 Mb. Or is it another tipe of problem? I would be very glad if you answer me as soon as possible, Thanking you in advance Maria From: Stavrev, Krassimir Sent: Thursday, April 23, 1998 10:42 AM To: 'Maria Josefa Rodriguez Yunta' Subject: RE: problem 1 Maria: With nearly 100 basis functions you shouldn't have a memory problem. Disk space requirement is also low - ~0.3 Gb for such a task. Please send me the input file (HIN-format) to see if I can reproduce it. How long it takes to get to the error message? Please note also that a free update is available for HyperChem 5.01 users to HyperChem 5.1 Pro, a version that has many bug fixes and 2 new semiempirical methods in it. Please contact your dealer for details, if you decide to update your HyperChem 5.01. In the meantime, please try the attached gauss.exe I am sending you in a zip-file. First rename the old gauss.exe in your hyper5\program directory to gauss_old.exe and then place this new gauss.exe there. Repeat the calculation and see if the problem persists. <> Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 -----Original Message----- From: Maria Josefa Rodriguez Yunta [SMTP:mjryun@eucmax.sim.ucm.es] Sent: Thursday, April 23, 1998 9:41 AM Subject: problem 1 Dear sirs, Using Hyperchem 5.01, I am currently doing ab initio calculations on a C16N4H14 compound, using minimal basis set (STO-3G). After a time running on 'energy minimization', the PC crashes, screen is blue and I get a Warning saying that it was called from 0028:COFF2342 in VXD UTD(01)+000000BA and a second one of a serious error on 0028:COOO35D5 in VXD UMM(01)+000025D5. Would this mean that I am short of RAM memory? I actually have 32 Mb. Or is it another tipe of problem? I would be very glad if you answer me as soon as possible, Thanking you in advance Maria From: Alexandre Hocquet [hocquet@rip.ens-cachan.fr] Sent: Monday, April 27, 1998 9:49 AM To: hyperchem@listserv.hyper.com Subject: An evaluation of the MM+ force field Dear Hyperchemists, As Henryette Roth already mentioned recently, an independent evaluation of the MM+ force field has recently been published in the Journal of Molecular Modeling (1998, 4, 94 - 112). We, the authors, will of cause not miss the opportunity for making an announcement directly to this list for several reasons. First of all, the paper is dealing with MM+ and is therefore of special interest for HyperChem users. Secondly, the paper actually originated from a discussion on the list last spring. Finally, it would be nice to see some citations :-) Our paper "An evaluation of the MM+ forcefield" does not contribute dramatically to any new branch of scientific topic but it is solely a rather exhaustive evaluation on the MM+ forcefield. The evaluation is mainly based on a collection of already published test methods. For the evaluation on conformational energies we have focused on the test provided by Gundertofte et al. J. Comput. Chem. 1996, 17, 429-449. For the geometrical test we have primarily used the crystal structure comparisons test which has been used several times before (like in the Dreiding paper by Mayo et al. J. Phys. Chem.1990, 94, 8897-8909). By using these known tests we had the choice of making direct comparison between many known forcefield and MM+ including the original MM2(91) and some variants. As mentioned, this work took its outspring from a frequent occurring question on this list about the bad treatment of conjugated systems like butadiene and cyclooctatetraene by MM+. Every time this question has been raised on the list the recommendation from the support team has been to use the "default" force field for these types of compounds. (Setting the atoms to unknown types (**) provides the "default" forcefield). Our evaluations takes these forcefields into account as both separated and mixed forcefields. We have denoted these as MM+(91) and MM+(**). The take home message from our evaluations is that MM+ is pretty good and safe to use for the majority of organic compounds without conjugation or heteroaromatic rings. The MM+(**) forcefield should be avoided for almost any case. However, it is useful as a parameter generator and is clearly also needed when conjugation is pronounced. Finally, our recommendation to the Hypercube developers should be to improve the MM+ forcefield in such a way that conjugated systems can be handled properly. This has been done without a SCF scheme before (like in MM2* in MacroModel). Alternatively, it could also be worth to consider an implementation of one of the newer forcefield like MMFF as well. We hope that you will find the paper worth to read and maybe even useful for your work. Kind regards Alexandre Hocquet (hocquet@rip.ens-cachan.fr) & Morten Langgard (mol@lundbeck.com) Ps. A brief note on our collaboration that we regards as a peculiarity. O ur paper is a complete inter-net based story. Originated on a user list, written by use of e-mails and published in an electronic inter-net journa l. As a matter of fact, we have never met each other in person - but when or if we do we sure have a few things to discuss over a beer or two. From: Klaus-D. Warzecha [warzecha@cityweb.de] Sent: Tuesday, April 28, 1998 6:58 AM To: hyperchem@hyper.com Subject: hbConnect to specific instance of HyperChem ? Dear all, while running multiple instances of HyperChem on a pc, a hbConnect("") called from a visual basic program apparently allways connects to the most recent instance of HyperChem. Is there a way to explicitly connect to a specific (earlier) instance (e.g. via their individual ProcessID obtained from an WinAPI call) while leaving the rest untouched ? Moreover, is it possible to control several instances of HyperChem from a single VB program simultaneously ? Regards, Klaus From: Stavrev, Krassimir Sent: Tuesday, April 28, 1998 11:47 AM To: 'christer.westerlund@hassle.se.astra.com' Subject: RE: Energy calculations when rotating around a bond Hi, Check our software archive at www.hyper.com/support. There are some nice programs that can help you with - see HyperSpin, for example, under Other Software. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662 From: christer.westerlund@hassle.se.astra.com To: hyperchem@hyper.com Subject: Energy calculations when rotating around a bond Date: Tue, 28 Apr 1998 16:00:20 +0200 Hi! Is there any easy way to track the energy when rotating a single bond in a larger molecule in Hyperchem 5, something similar to that given in example using an Excel macro outlined in the "Getting started" manual. Grateful for any help Christer Westerlund christer.westerlund@hassle.se.astra.com From: christer.westerlund@hassle.se.astra.com Sent: Tuesday, April 28, 1998 10:00 AM To: hyperchem@hyper.com Subject: Energy calculations when rotating around a bond Hi! Is there any easy way to track the energy when rotating a single bond in a larger molecule in Hyperchem 5, something similar to that given in example using an Excel macro outlined in the "Getting started" manual. Grateful for any help Christer Westerlund christer.westerlund@hassle.se.astra.com From: Ross M. Dickson [dickson@hyper.com] Sent: Tuesday, April 28, 1998 10:23 AM To: hyperchem@hyper.com Subject: Re: hbConnect to specific instance of HyperChem ? Klaus-D. Warzecha wrote: > While running multiple instances of HyperChem on a pc, a hbConnect("") > called from a visual basic program apparently allways connects to the > most recent instance of HyperChem. Is there a way to explicitly connect > to a specific (earlier) instance (e.g. via their individual ProcessID > obtained from an WinAPI call) while leaving the rest untouched ? > Moreover, is it possible to control several instances of HyperChem > from a single VB program simultaneously ? The preferred method for connecting a VB app with a specific instance of HyperChem is to use "hbConnect(Command)". ("Command" is a built-in VB variable which contains the command-line arguments.) If the VB application is then started from within HyperChem using the script command "execute-hyperchem-client YourApp", the instance of HyperChem will pass an identifying code along to YourApp on the command line. hbConnect(Command) will then refuse connections from instances of HyperChem other than the one with that identifying code. See p.239 of the CDK Manual. We haven't tried connecting to a specific instance of HyperChem identified after the VB app is started. However, I believe you could do this with the observation that the identifying code is in fact the process ID of the HyperChem instance. If you can obtain the process ID of the instance you want, you should be able to construct an artificial command line of the form "-hinst:ChemServer-xxxx" to pass to hbConnect. (HyperChem doesn't put anything else on the command line.) But since (1) this depends on undocumented behaviour, namely the use of the PID as the identifier, and (2) we haven't tested this ourselves, you're on your own. If you can make this work, the extension to connecting to multiple copies of HyperChem is fairly obvious. Please note, however, that we have reports of multiple simultaneous instances of HyperChem triggering a failure in DDEML.DLL which requires rebooting Windows. -- Ross M. Dickson, Ph.D. dickson@hyper.com Hypercube, Inc. Phone +1 613 358 5359 From: Marcio Cyrillo - pos Message-Id: <199804282143.SAA02237@dfa01.ifi.unicamp.br> Subject: hyperchem data To: hyperchem@hyper.com (HyperChem list) Date: Tue, 28 Apr 1998 18:43:53 -0300 (BSC) Hi!! Could someone help me saying how to use the program HyperChem data? The program cannot open the database file hyperchem.mdb. I have even tried to open it with the Access program but with no success... Regards, Marcio From: Stavrev, Krassimir Sent: Tuesday, April 28, 1998 4:56 PM To: 'cyrillo@ifi.unicamp.br' Subject: RE: hyperchem data Check your Control Panel/Regional Settings -> Language should be set to 'English (US)', and under Number, the Decimal Symbol should be '.' not ',' These two settings are sometimes defined differently (especially outside the US) and they are known to affect Windows applications, including HyperChem and its add-ons. Regards, Krassimir --- Krassimir Stavrev, PhD, Director of Scientific Support Hypercube, Inc. Florida Science and Technology Park 1115 N.W. 4th Street Gainesville, Florida 32601 Voice:(352) 371-7744/(800) 960-1871 Fax:(352) 371-3662