From: Brian Williams [williams@bucknell.edu] Sent: Wednesday, February 25, 1998 11:22 AM To: hyperchem@hyper.com Subject: Inorganic Ions An inorganic colleague of mine is interested in using HyperChem to show the symmetry representations and actual atomic movement for normal vibrational modes for some common inorganic systems. We tried PdCl4 -2 under ZINDO, and while we got the expected square planar structure and 9 normal modes, the symmetry designations for these modes didn't seem to match what would be expected from group theory. It seemed as if the program didn't recognize that the square planar structure was in the D4h point group. Can we improve what we are doing so that we match what the texts say about the symmetry representations? thanks Brian Williams, Bucknell University, Chemistry From: s.hogg@ic.ac.uk Sent: Thursday, February 26, 1998 8:29 AM To: hyperchem@hyper.com Subject: AVIFormatStream Failed I have started getting the following message when replaying Mol. mechanics runs and trying to record an AVI file; AVIFormatStream (or is it AVIStreamFormat) failed. This happens when I am using any AVI recording except uncompressed. The dialog(ue) box comes up with a HyperChem title, so I think that is where the error is coming from. I know everything *used* to be OK, so what has changed? (HyperChem 5.02 Win95) --Simon Hogg From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Monday, March 02, 1998 10:49 AM To: hyperchem@hyper.com Subject: what about HyperSpin? Dear HyperChemists, I was away for two months and now I am back. I have noticed several people have downloaded HyperSpin from www.ifi.unicamp.br\~cyrillo\hyperspin\hspin.html. However, only few of them have given me some feedback. I would like to know how HyperSpin is going. Has someone had some experience with it? I look forward to hearing from you soon, regards, Marcio. From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Monday, March 02, 1998 12:29 PM To: 'Brian Williams' Cc: 'hyperchem@hyper.com' Subject: RE: Inorganic Ions Brian: As discussed here before, HyperChem does not control/impose symmetry directly. The constraint options in the build menu can help one construct a symmetrical structure. However, when you start a geometry optimization (using ZINDO/1 or other methods), the structure may not remain symmetrical as built. If it departs significantly from the one you wish to examine, you can still use Restraints, so as to keep certain bonding elements frozen and have the symmetry preserved to a certain extent. Let me know if you need an example on how to use Restraints. 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: Brian Williams [SMTP:williams@bucknell.edu] Sent: Wednesday, February 25, 1998 11:22 AM To: hyperchem@hyper.com Subject: Inorganic Ions An inorganic colleague of mine is interested in using HyperChem to show the symmetry representations and actual atomic movement for normal vibrational modes for some common inorganic systems. We tried PdCl4 -2 under ZINDO, and while we got the expected square planar structure and 9 normal modes, the symmetry designations for these modes didn't seem to match what would be expected from group theory. It seemed as if the program didn't recognize that the square planar structure was in the D4h point group. Can we improve what we are doing so that we match what the texts say about the symmetry representations? thanks Brian Williams, Bucknell University, Chemistry From: Stavrev, Krassimir Sent: Monday, March 02, 1998 1:37 PM To: 's.hogg@ic.ac.uk' Subject: RE: AVIFormatStream Failed Simon: The information that you provided is insufficient to determine what has caused the change in the AVI movie creation process . Please send us more information on what changes have been made on your computer recently if you'd like us to look deeper into this matter and give you an idea of what the possible reasons could be. Just an idea, check if your Control Panel/Regional Settings/Language is set to English(US), but there can be other reasons too. 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: s.hogg@ic.ac.uk [SMTP:s.hogg@ic.ac.uk] Sent: Thursday, February 26, 1998 8:29 AM To: hyperchem@hyper.com Subject: AVIFormatStream Failed I have started getting the following message when replaying Mol. mechanics runs and trying to record an AVI file; AVIFormatStream (or is it AVIStreamFormat) failed. This happens when I am using any AVI recording except uncompressed. The dialog(ue) box comes up with a HyperChem title, so I think that is where the error is coming from. I know everything *used* to be OK, so what has changed? (HyperChem 5.02 Win95) --Simon Hogg From: Stavrev, Krassimir Sent: Tuesday, March 03, 1998 9:21 AM To: 'KELLER JOHN W' Subject: RE: Screen fonts John: I don't think you can change the fonts from within HyperChem; the program in its current implementation does not allow one to do that. You can change the global fonts under Windows from the Control Panel/Display tabs, but this will not affect the HyperChem screen labels. 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: Friday, February 27, 1998 5:29 PM To: hyperchem@hyper.com Subject: Screen fonts Hi, How do I change screen fonts for Display,Label etc.? Thanks, JOhn Keller Univ of Alaska Fairbanks From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, March 03, 1998 9:53 AM To: 'hyperchem@hyper.com' Subject: Basis sets K-Zn Dear all, I just came back from the Sanibel Symposium that is organized traditionally by the Quantum Theory Project every year. Among other interesting talks, I would like to mention a contribution by John Pople's group on the development of extended 6-31G and 6-31G* split-valence basis sets for elements K thru Zn. According to the abstract, these sets were checked against experimental data for a number of organic and organometallic compounds. Those of you who'd might be interested in the basis sets may try to contact the original presenter Vitaly Rassolov at Northwestern University, rassolov@chem.nwu.edu. He said that the paper has just been submitted for publication. 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: Laurence Lavelle [lavelle@mbi.ucla.edu] Sent: Tuesday, March 03, 1998 6:23 PM To: chemistry@infomeister.osc.edu; sparlist@wavefun.com; gamess-users@glue.umd.edu; hyperchem@hyper.com Subject: General questions on hardware & QM calculations Hi,=20 I have general questions about Gaussian and "single user" hardware systems (i.e., not server based).=20 G94 running on a Digital 600MHz alpha.=20 G94W running on the same machine but with NT as the OS.=20 Estimates (experience) the performance difference? Where are the performance drops?=20 "Gaussian 94W is a complete implementation of the popular Gaussian 94" Are there no functional limitations in G94W with respect to G94 UNIX? In other words the computational options in G94W & G94 are the same?=20 Since G94W is called "94" I assume it was originally released in 94. Anyone comment on if there will be a G98W this year? =20 Also, there has been general discussion about Intel based PC's vs SGI=20 vs MAC for both computational and general use. But little comment on Alpha based machines.=20 High prices for high end PC's have been quoted (on user groups) to the extent that they compete with SGI's ($10-12K). =20 Below are two systems from Microway (alpha CPU & Intel CPU):=20 Any comments on how these systems compare: price/performance? =20 Are alpha based machines the best for computational work?=20 1)=20 Microway's Alpha Powered "Scream'n Demon"=20 600 MHz Powerhouse Special =20 Featuring the "Screamer-LX 600 MHz" (for NT or Linux)=20 with 4 MB SRAM Cache (A Microway Exclusive)=20 $6,995.=20 This system features the latest Microway Screamer-LX motherboard which is based upon Digital's AlphaPC 164LX reference design. The motherboard features a new memory architecture that boasts a transfer rate of 1.3 GB/sec!=20 Microway Screamer-LX 600 MHz Motherboard (21164A CPU) =20 4 PCI/2 ISA, 2 Serial/1Parallel Port, 4 MB 9ns SRAM Cache =20 Full-Size Tower (10 bays) w/DIMM Cooling & PS/2 400 Watt Power Supply =20 128 MB SDRAM (2 ea. 8x72-10ns DIMMs expandable to 2 GB) ITI4140UE Ultra Wide SCSI-3 Controller with 10/100Mbps Ethernet=20 RJ45 4.5 GB UW SCSI Hard Drive 7200 RPM (Seagate) =20 Matrox Millenium II 8MB PCI Video Card =20 12X Toshiba SCSI CD-ROM Drive =20 3.5" Floppy, DEC PS/2-style Keyboard, Logitech 3-Button Mouse =20 Either NT Workstation (CD) v4.0 or Red Hat LINUX (CD) v4.2 =20 Digital's FX!32 Software Emulator =20 2)=20 Microway Number Smasher=AE Dual Pentium Workstation includes:=20 Motherboard with two 300 Mhz Pentium II Processors and 512 KB cache 32 MB RAM =20 ATX Mid-size Tower with 7 drive bays and three fans =20 300 Watt Power Supply =20 4.5 GB UW SCSI Drive 7200 RPM (Seagate) =20 IntraServer 3140U UW SCSI Controller =20 24x IDE CD-ROM =20 Matrox Millenium II 4MB Graphics Card =20 2 Serial, 1 Parallel Port =20 3.5" 1.44 MB Floppy Drive =20 Mouse and Keyboard =20 Windows NT (CD) version 4.0 installed =20 =20 System Price: $3,995 =20 =20 Option Package: $395 =20 *additional 32 MB RAM (64 MB total) =20 *Creative Labs' AWE 64 Sound Card with Labtec Speakers =20 *US Robotics 56K internal fax/modem =20 =20 http://www.microway.com/specials.html=3D20 Thanks=20 Laurence Lavelle=20 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""= """"""""""""""""""""=20 Laurence Lavelle, Ph.D.=20 University of California Los Angeles=20 Molecular Biology Institute, and Department of Chemistry & Biochemistry = Laboratory of Structural Biology & Molecular Medicine=20 Los Angeles, CA 90095-1570, USA=20 =20 Email:LAVELLE@MBI.UCLA.EDU=20 Phone (Lab): (310) 206-8270=20 Phone (Office): (310) 825-2083=20 Fax: (310) 267-1957=20 http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html=3D20 """"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""= """"""""""""""""""""=20 It will be a great day when schools have all the money they need, and the military has bake day sales.=20 In nature's infinite book of secrecy=20 A little I can read.=20 From: jolanala@main.amu.edu.pl Sent: Wednesday, March 04, 1998 3:34 AM To: hyperchem@hyper.com Subject: basis set Dear all, I would like to ask you about basis set for J, Sb and Sn in hyperchem format. Are these data available? I tried to find them in the net, but there are only basis sets in Gaussian, Games etc. formats. Could you help me, please? Thanks in advance, Jolanta Latosinska From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, March 10, 1998 12:59 PM To: hyperchem@hyper.com Subject: FW: Basis sets K-Zn Below is the 6-31G* basis set I mentioned here few days ago. Thanks are due to Dr. Rassolov for supplying the sets, see also his comments and citation index. 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: Vitaly Rassolov [SMTP:rassolov@chem.nwu.edu] Sent: Tuesday, March 10, 1998 12:20 PM To: Stavrev, Krassimir Subject: Re: Basis sets K-Zn Dear Krassimir, I've attached the 6-31G* set for K-Zn in Gaussian format. I assume you can easily translate it to the Hypercube format. 6-31G can, of course, be obtained by simply stripping a polarization function (d for K, Ca, and f for Sc-Zn) from it. But I can also send you 6-31G electronically. The reference to this set for now is "V.A. Rassolov, J.A. Pople, M.A. Ratner, and T.L. Windus, submitted to J. Chem. Phys." I hope this is what you need. Best wishes, Vitaly Rassolov -----Original Message----- From: Vitaly Rassolov [SMTP:rassolov@chem.nwu.edu] Sent: Tuesday, March 10, 1998 12:48 PM To: Stavrev, Krassimir Subject: RE: Basis sets K-Zn Dear Krassimir, Feel free to distribute our basis sets, and thank you for your interest in distributing them. Vitaly. K 0 S 6 1.00 31594.42 1.828010E-03 4744.330 1.399403E-02 1080.419 6.887129E-02 304.2338 2.369760E-01 97.24586 4.829040E-01 33.02495 3.404795E-01 SP 6 1.00 622.7625 -2.502976E-03 4.094637E-03 147.8839 -3.315550E-02 3.145199E-02 47.32735 -1.226387E-01 1.351558E-01 17.51495 5.353643E-02 3.390500E-01 6.922722 6.193860E-01 4.629455E-01 2.768277 4.345878E-01 2.242638E-01 SP 6 1.00 11.84802 1.277689E-02 -1.221377E-02 4.079211 2.098767E-01 -6.900537E-03 1.763481 -3.095274E-03 2.007466E-01 0.788927 -5.593884E-01 4.281332E-01 0.350387 -5.134760E-01 3.970156E-01 0.146344 -6.598035E-02 1.104718E-01 SP 3 1.00 0.716801 -5.237772E-02 0.0316430 0.233741 -2.798503E-01 -0.0404616 0.038675 1.141547E+00 1.012029 SP 1 1.00 0.016521 1.000000E+00 1.00000000 D 1 1.00 0.200000 1.000000E+00 **** Ca 0 S 6 1.00 35264.86 1.813501E-03 5295.503 1.388493E-02 1206.020 6.836162E-02 339.6839 2.356188E-01 108.6264 4.820639E-01 36.92103 3.429819E-01 SP 6 1.00 706.3096 2.448225E-03 4.020371E-03 167.8187 3.241504E-02 3.100601E-02 53.82558 1.226219E-01 1.337279E-01 20.01638 -4.316965E-02 3.367983E-01 7.970279 -6.126995E-01 4.631281E-01 3.212059 -4.487540E-01 2.257532E-01 SP 6 1.00 14.19518 1.084500E-02 -1.289621E-02 4.880828 2.088333E-01 -1.025198E-02 2.160390 3.150338E-02 1.959781E-01 0.987899 -5.526518E-01 4.357933E-01 0.449517 -5.437997E-01 3.996452E-01 0.187387 -6.669342E-02 9.713636E-02 SP 3 1.00 1.032271 -4.439720E-02 -0.4298621 0.381171 -3.284563E-01 0.006935829 0.065131 1.163010E+00 0.9705933 SP 1 1.00 0.026010 1.00 1.0 D 1 1.00 0.200000 1.0 **** Sc 0 S 6 1.00 39088.98 1.803263E-03 5869.792 1.380769E-02 1336.910 6.800396E-02 376.6031 2.347099E-01 120.4679 4.815690E-01 40.98032 3.445652E-01 SP 6 1.00 786.2852 2.451863E-03 4.039530E-03 186.8870 3.259579E-02 3.122570E-02 60.00935 1.238242E-01 1.349833E-01 22.25883 -4.359890E-02 3.424793E-01 8.885149 -6.177181E-01 4.623113E-01 3.609211 -4.432823E-01 2.177524E-01 SP 6 1.00 29.84355 -2.586302E-03 -6.096652E-03 9.542383 7.188424E-02 -2.628884E-02 4.056790 2.503260E-01 5.091001E-02 1.704703 -2.991003E-01 3.798097E-01 0.706234 -7.446818E-01 5.170883E-01 0.279536 -1.799776E-01 1.829772E-01 SP 3 1.00 1.065609 6.482978E-02 -0.2938440 0.425933 3.253756E-01 0.09235323 0.076320 -1.170806E+00 0.9847930 SP 1 1.00 0.029594 1.00 1.0 D 3 1.00 11.14701 8.747672E-02 2.821043 3.795635E-01 0.819620 7.180393E-01 D 1 1.00 0.221468 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Ti 0 S 6 1.00 43152.95 1.791872E-03 6479.571 1.372392E-02 1475.675 6.762830E-02 415.6991 2.337642E-01 133.0006 4.810696E-01 45.27222 3.462280E-01 SP 6 1.00 874.6826 2.431008E-03 4.017679E-03 207.9785 3.233027E-02 3.113966E-02 66.87918 1.242520E-01 1.349077E-01 24.87347 -3.903905E-02 3.431672E-01 9.968441 -6.171789E-01 4.625760E-01 4.063826 -4.473097E-01 2.154603E-01 SP 6 1.00 33.64363 -2.940358E-03 -6.311620E-03 10.87565 7.163103E-02 -2.697638E-02 4.628225 2.528915E-01 5.316847E-02 1.950126 -2.966401E-01 3.845549E-01 0.809452 -7.432215E-01 5.127662E-01 0.320474 -1.853520E-01 1.811135E-01 SP 3 1.00 1.224148 6.351465E-02 -0.2112070 0.484263 3.151404E-01 0.07771998 0.084096 -1.162595E+00 0.9898214 SP 1 1.00 0.032036 1.00 1.0 D 3 1.00 13.69085 8.589418E-02 3.513154 3.784671E-01 1.040434 7.161239E-01 D 1 1.00 0.286962 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** V 0 S 6 1.00 47354.33 1.784513E-03 7110.787 1.366754E-02 1619.591 6.736122E-02 456.3379 2.330552E-01 146.0606 4.806316E-01 49.75791 3.474802E-01 SP 6 1.00 968.1484 2.410599E-03 3.995005E-03 230.2821 3.207243E-02 3.104061E-02 74.14591 1.245942E-01 1.347747E-01 27.64107 -3.482177E-02 3.437279E-01 11.11475 -6.167374E-01 4.628759E-01 4.543113 -4.509844E-01 2.135547E-01 SP 6 1.00 37.64050 -3.233199E-03 -6.494056E-03 12.28238 7.130744E-02 -2.753453E-02 5.233366 2.543820E-01 5.516284E-02 2.208950 -2.933887E-01 3.879672E-01 0.917880 -7.415695E-01 5.090258E-01 0.363412 -1.909410E-01 1.803840E-01 SP 3 1.00 1.392781 6.139703E-02 -0.1891265 0.543913 3.061130E-01 0.08005453 0.091476 -1.154890E+00 0.9877399 SP 1 1.00 0.034312 1.00 1.0 D 3 1.00 16.05025 8.599899E-02 4.160063 3.802996E-01 1.243265 7.127659E-01 D 1 1.00 0.344277 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Cr 0 S 6 1.00 51789.81 1.776182E-03 7776.849 1.360476E-02 1771.385 6.706925E-02 499.1588 2.323104E-01 159.7982 4.802410E-01 54.47021 3.487653E-01 SP 6 1.00 1064.328 2.399669E-03 3.986997E-03 253.2138 3.194886E-02 3.104662E-02 81.60924 1.250868E-01 1.350518E-01 30.48193 -3.221866E-02 3.448865E-01 12.29439 -6.172284E-01 4.628571E-01 5.037722 -4.525936E-01 2.110426E-01 SP 6 1.00 41.56291 -3.454216E-03 -6.722497E-03 13.67627 7.218428E-02 -2.806471E-02 5.844390 2.544820E-01 5.820028E-02 2.471609 -2.934534E-01 3.916988E-01 1.028308 -7.385455E-01 5.047823E-01 0.407250 -1.947157E-01 1.790290E-01 SP 3 1.00 1.571464 0.05892219 -0.1930100 0.605580 .2976055 0.09605620 0.098561 -1.147506 0.9817609 SP 1 1.00 0.036459 1.000000 1.0 D 3 1.00 18.41930 8.650816E-02 4.812661 3.826699E-01 1.446447 7.093772E-01 D 1 1.00 0.400413 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Mn 0 S 6 1.00 56347.140 1.771580E-03 8460.9430 1.357081E-02 1927.3250 6.690605E-02 543.23430 2.318541E-01 173.99050 4.799046E-01 59.36005 3.495737E-01 SP 6 1.00 1165.412 2.388751E-03 3.977318E-03 277.3276 3.181708E-02 3.103112E-02 89.47278 1.254670E-01 1.351894E-01 33.48256 -2.955431E-02 3.457387E-01 13.54037 -6.175160E-01 4.629205E-01 5.557972 -4.544458E-01 2.090592E-01 SP 6 1.00 45.83532 -3.665856E-03 -6.887578E-03 15.18777 7.231971E-02 -2.846816E-02 6.500710 2.544486E-01 6.031832E-02 2.751583 -2.910380E-01 3.938961E-01 1.145404 -7.359860E-01 5.013769E-01 0.453687 -1.997617E-01 1.792264E-01 SP 3 1.00 1.757999 0.05628572 -0.5035024 0.667022 0.2897491 0.2345011 0.105129 -1.140653 0.9141257 SP 1 1.00 0.038418 1.000000E+00 1.0 D 3 1.00 20.94355 8.672702E-02 5.510486 3.841883E-01 1.665038 7.069071E-01 D 1 1.00 0.461733 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Fe 0 S 6 1.00 61132.62 1.766111E-03 9179.342 1.353038E-02 2090.857 6.673128E-02 589.2479 2.314823E-01 188.7543 4.797058E-01 64.44629 3.501976E-01 SP 6 1.00 1259.980 2.438014E-03 4.028019E-03 299.8761 3.224048E-02 3.144647E-02 96.84917 1.265724E-01 1.368317E-01 36.31020 -3.139902E-02 3.487236E-01 14.72996 -6.207593E-01 4.617931E-01 6.066075 -4.502914E-01 2.043058E-01 SP 6 1.00 50.43485 -3.873256E-03 -7.017128E-03 16.83929 7.196598E-02 -2.877660E-02 7.192086 2.556591E-01 6.181383E-02 3.053420 -2.882837E-01 3.954946E-01 1.273643 -7.342822E-01 4.989059E-01 0.504091 -2.049353E-01 1.791251E-01 SP 3 1.00 1.950316 0.05694869 -0.4593796 0.736721 0.2882915 0.2852139 0.114177 -1.138159 0.9076485 SP 1 1.00 0.041148 1.000000E+00 1.0 D 3 1.00 23.14994 8.876935E-02 6.122368 3.896319E-01 1.846601 7.014816E-01 D 1 1.00 0.504361 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Co 0 S 6 1.00 66148.99 1.759787E-03 9933.077 1.348162E-02 2262.816 6.649342E-02 637.9154 2.307939E-01 204.4122 4.792919E-01 69.82538 3.514097E-01 SP 6 1.00 1378.841 2.376276E-03 3.971488E-03 328.2694 3.167450E-02 3.108174E-02 106.0946 1.262888E-01 1.357439E-01 39.83275 -2.584552E-02 3.476827E-01 16.18622 -6.183491E-01 4.626340E-01 6.667788 -4.567008E-01 2.051632E-01 SP 6 1.00 54.52355 -3.993004E-03 -7.290772E-03 18.29783 7.409663E-02 -2.926027E-02 7.867348 2.542000E-01 6.564150E-02 3.340534 -2.921657E-01 4.000652E-01 1.393756 -7.318703E-01 4.950236E-01 0.551326 -2.040784E-01 1.758240E-01 SP 3 1.00 2.151947 0.05379843 -0.2165496 0.811063 0.2759971 0.1240488 0.121017 -1.129692 0.9724064 SP 1 1.00 0.043037 1.000000E+00 1.0 D 3 1.00 25.59306 9.004748E-02 6.800990 3.931703E-01 2.051647 6.976844E-01 D 1 1.00 0.555671 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Ni 0 S 6 1.00 71396.35 1.753003E-03 10720.84 1.343122E-02 2442.129 6.627041E-02 688.4265 2.302508E-01 220.6153 4.790186E-01 75.39373 3.523444E-01 SP 6 1.00 1492.532 2.370714E-03 3.967554E-03 355.4013 3.160566E-02 3.109479E-02 114.9534 1.266335E-01 1.359517E-01 43.22043 -2.417037E-02 3.485136E-01 17.59710 -6.187775E-01 4.625498E-01 7.257765 -4.576770E-01 2.035186E-01 SP 6 1.00 59.35261 -4.162002E-03 -7.421452E-03 20.02181 7.425111E-02 -2.953410E-02 8.614561 2.541360E-01 6.731852E-02 3.660531 -2.903477E-01 4.016660E-01 1.528111 -7.302121E-01 4.926623E-01 0.604057 -2.076057E-01 1.756893E-01 SP 3 1.00 2.379276 0.05157888 -0.1887663 0.885839 0.2707611 0.1015199 0.128529 -1.124770 0.9790906 SP 1 1.00 0.045195 1.000000E+00 1.0 D 3 1.00 28.19147 9.098881E-02 7.523584 3.958208E-01 2.271228 6.947154E-01 D 1 1.00 0.611603 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Cu 0 S 6 1.00 76794.38 1.748161E-03 11530.70 1.339602E-02 2626.575 6.610885E-02 740.4903 2.298265E-01 237.3528 4.787675E-01 81.15818 3.530739E-01 SP 6 1.00 1610.814 2.364055E-03 3.963307E-03 383.6367 3.153635E-02 3.110223E-02 124.1733 1.269452E-01 1.361350E-01 46.74678 -2.262840E-02 3.492914E-01 19.06569 -6.192080E-01 4.624780E-01 7.871567 -4.585393E-01 2.020102E-01 SP 6 1.00 64.45732 -4.331075E-03 -7.523725E-03 21.85212 7.412307E-02 -2.975687E-02 9.405343 2.542108E-01 6.849654E-02 3.999168 -2.874843E-01 4.027141E-01 1.670297 -7.291436E-01 4.908490E-01 0.659627 -2.113951E-01 1.759268E-01 SP 3 1.00 2.600088 0.05027577 -0.1702911 0.963094 0.2650040 0.09310133 0.136161 -1.120155 0.9814336 SP 1 1.00 0.047332 1.00 1.0 D 3 1.00 30.85341 9.199905E-02 8.264985 3.985021E-01 2.495332 6.917897E-01 D 1 1.00 0.667658 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 **** Zn 0 S 6 1.00 82400.94 1.743329E-03 12372.55 1.335966E-02 2818.351 6.594365E-02 794.5717 2.294151E-01 254.7232 4.785453E-01 87.13880 3.537753E-01 SP 6 1.00 1732.569 2.361459E-03 3.963125E-03 412.7149 3.150177E-02 3.113411E-02 133.6780 1.272774E-01 1.363931E-01 50.38585 -2.145928E-02 3.501266E-01 20.58358 -6.197652E-01 4.623179E-01 8.505940 -4.590180E-01 2.004995E-01 SP 6 1.00 69.36492 -4.440098E-03 -7.689262E-03 23.62082 7.505253E-02 -2.997982E-02 10.18471 2.533111E-01 7.082411E-02 4.334082 -2.881897E-01 4.046141E-01 1.810918 -7.267052E-01 4.882325E-01 0.714841 -2.133439E-01 1.751970E-01 SP 3 1.00 2.823842 0.04898543 -0.1586763 1.039543 0.2592793 0.08379327 0.143264 -1.115711 0.9840547 SP 1 1.00 0.049296 1.000000E+00 1.0 D 3 1.00 33.70764 9.262648E-02 9.061106 4.002980E-01 2.738383 6.896608E-01 D 1 1.00 0.730294 1.000000E+00 F 1 1.00 0.800000 1.000000E+00 From: Hans Heitele [hheitele@uni-bremen.de] Sent: Thursday, March 12, 1998 10:49 AM To: HyperChem users' group Subject: ZINDO/S parameters for chlorine Dear Hyperchemists, I would like to do some ZINDO/S calculations of organic molecules containing chlorine (UV spectra etc.). Does anyone have, or know about a reference in the literature on, the atom parameters required? As far as I remember the lack of a parametrization for chlorine in ZINDO/S was addressed a couple of months ago. Has anyone made progress in the meantime? Thanks in advance for any help. Hans From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Thursday, March 12, 1998 1:13 PM To: 'hyperchem@hyper.com' Cc: 'hheitele@uni-bremen.de' Subject: RE: ZINDO/S parameters for chlorine Hans: Chlorine is parameterized in HyperChem for geometries, Zindo/1, but not for spectroscopy. The paper published by Bacon & Zerner Theor. Chim. Acta 53 (1979) 21 contains parameters for Cl. For spectroscopic calculations, one would need also the so called Mataga-Nishimoto integrals published in Z. Physik. Chem. 13 (1957) 140. These gamma-integrals were subsequently modified by Zerner and co-authors by multiplying them by a "Weiss factor" of 1.2 - I have no reference for that work, but I can ask if it's needed. For chlorine, the Gamma(ss) value (in Hyper5\Runfiles\ZindoS_4.abp) that can be used is 11.25 eV. Again, one can cautiously use Zindo/1 parameters for spectroscopy, but the best solution, in the case of lacking parameters, would be to develop your own spectroscopic set. This will require, however, some effort as the corresponding beta-parameters need to be varied against a spectroscopic database of compounds, e.g. a series of chlorine compounds with their UV/vis spectra that need to be derived from the literature. 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: Hans Heitele [SMTP:hheitele@uni-bremen.de] Sent: Thursday, March 12, 1998 10:49 AM To: HyperChem users' group Subject: ZINDO/S parameters for chlorine Dear Hyperchemists, I would like to do some ZINDO/S calculations of organic molecules containing chlorine (UV spectra etc.). Does anyone have, or know about a reference in the literature on, the atom parameters required? As far as I remember the lack of a parametrization for chlorine in ZINDO/S was addressed a couple of months ago. Has anyone made progress in the meantime? Thanks in advance for any help. Hans From: Jeffry D. Madura [madura@mail.cc.duq.edu] Sent: Thursday, March 12, 1998 4:10 PM To: chemed-l@atlantis.uwf.edu Cc: hyperchem@hyper.com; molmodel@net.bio.net Subject: Computational Chemistry and the Classroom Symposium in Boston Date: Thu, 12 Mar 1998 16:10:52 -0600 Sender: listadmin@hyper.com Precedence: bulk Reply-To: "Jeffry D. Madura" Dear Colleagues, I am soliciting abstracts for a symposium titled "Computational Chemistry and the Classroom" at the Boston National ACS meeting in August. Please send your abstracts to Dr. Jeffry D. Madura Department of Chemistry & Biochemistry Duquesne University 600 Forbes Ave. Pittsburgh, PA 15282-1530 The deadline for these abstracts is April 1, 1998. If you have any questions please e-mail me at madura@mail.cc.duq.edu or call me at (412) 396-4129 From: David_DeBerry@radian.com Sent: Saturday, March 14, 1998 12:56 PM To: hyperchem@hyper.com Subject: header file for Delphi Has anyone written a header file for Delphi (preferably D2.0) to access HAPI.DLL which they would be willing to share? Thanks, David From: David_DeBerry@radian.com Sent: Monday, March 16, 1998 10:52 AM To: hyperchem@hyper.com Subject: extracting HOMO/LUMO energies by DDE I am trying to extract HOMO/LUMO energies by DDE using HyperChem 5.01 (NT 4.0). The following script from your mail archives: graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message appears to leave the correct message on the HC status line, but does not return a value by DDE. Is there a fix/work-around for this or a better way to get the HOMO/LUMO values? Thanks, David From: Stavrev, Krassimir Sent: Monday, March 16, 1998 1:57 PM To: 'David_DeBerry@radian.com' Subject: RE: extracting HOMO/LUMO energies by DDE David: I used the script below to get the HOMO and LUMO energies using HyperChem 5.01 and then re-execute the script from the script menu. script-menu-caption(3) = "HomoLumo" script-menu-command(3) = "read-script HomoLumo.scr" script-menu-enabled(3) = true graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message graph-orbital-selection-type lumo-plus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message Are you using NT as Administrator or User? See our FAQ#33 at www.hyper.com/support for instructions on how to setup a user account. Another suggestion would be to try to update your HyperChem from 5.01 to 5.02 - see http://www.hyper.com/support/software/updates/hyperchem5/502download.htm You will need a fresh install of HyperChem 5.01 as Administrator before the update patch is applied. 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: David_DeBerry@radian.com [SMTP:David_DeBerry@radian.com] Sent: Monday, March 16, 1998 10:52 AM To: hyperchem@hyper.com Subject: extracting HOMO/LUMO energies by DDE I am trying to extract HOMO/LUMO energies by DDE using HyperChem 5.01 (NT 4.0). The following script from your mail archives: graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message appears to leave the correct message on the HC status line, but does not return a value by DDE. Is there a fix/work-around for this or a better way to get the HOMO/LUMO values? Thanks, David From: David_DeBerry@radian.com Sent: Monday, March 16, 1998 3:52 PM To: Stavrev; Krassimir Subject: Re[2]: extracting HOMO/LUMO energies by DDE Krassimir, Well, I reinstalled 5.01, installed 5.02, shifted back to user mode, tried your script, it worked, tried DDE, did not work. Then realized that sending only "status-message" by DDE works, while "query-value status-message" does not. Duh, problem solved. Did you have any response to the request for a Delphi header? I might can do it, but it would save me some time if someone else has already done it. Thanks, David ______________________________ Reply Separator _________________________________ Subject: RE: extracting HOMO/LUMO energies by DDE Author: "Stavrev; Krassimir" at INTERNET Date: 3/16/98 1:56 PM David: I used the script below to get the HOMO and LUMO energies using HyperChem 5.01 and then re-execute the script from the script menu. script-menu-caption(3) = "HomoLumo" script-menu-command(3) = "read-script HomoLumo.scr" script-menu-enabled(3) = true graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message graph-orbital-selection-type lumo-plus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message Are you using NT as Administrator or User? See our FAQ#33 at www.hyper.com/support for instructions on how to setup a user account. Another suggestion would be to try to update your HyperChem from 5.01 to 5.02 - see http://www.hyper.com/support/software/updates/hyperchem5/502download.htm You will need a fresh install of HyperChem 5.01 as Administrator before the update patch is applied. 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: David_DeBerry@radian.com [SMTP:David_DeBerry@radian.com] Sent: Monday, March 16, 1998 10:52 AM To: hyperchem@hyper.com Subject: extracting HOMO/LUMO energies by DDE I am trying to extract HOMO/LUMO energies by DDE using HyperChem 5.01 (NT 4.0). The following script from your mail archives: graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message appears to leave the correct message on the HC status line, but does not return a value by DDE. Is there a fix/work-around for this or a better way to get the HOMO/LUMO values? Thanks, David From: Stavrev, Krassimir Sent: Monday, March 16, 1998 4:02 PM To: 'David_DeBerry@radian.com' Subject: RE: Re[2]: extracting HOMO/LUMO energies by DDE David: Thanks for your note. You can also use 'query-value scf-orbital-energy 7', for example, to get the energy of a particular orbital (#7) - see the CDK manual for details. Your message RE: Delphi was distributed to our newsgroup. You may hear from some of the subscribers directly. 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: David_DeBerry@radian.com [SMTP:David_DeBerry@radian.com] Sent: Monday, March 16, 1998 3:52 PM To: Stavrev; Krassimir Subject: Re[2]: extracting HOMO/LUMO energies by DDE Krassimir, Well, I reinstalled 5.01, installed 5.02, shifted back to user mode, tried your script, it worked, tried DDE, did not work. Then realized that sending only "status-message" by DDE works, while "query-value status-message" does not. Duh, problem solved. Did you have any response to the request for a Delphi header? I might can do it, but it would save me some time if someone else has already done it. Thanks, David ______________________________ Reply Separator _________________________________ Subject: RE: extracting HOMO/LUMO energies by DDE Author: "Stavrev; Krassimir" at INTERNET Date: 3/16/98 1:56 PM David: I used the script below to get the HOMO and LUMO energies using HyperChem 5.01 and then re-execute the script from the script menu. script-menu-caption(3) = "HomoLumo" script-menu-command(3) = "read-script HomoLumo.scr" script-menu-enabled(3) = true graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message graph-orbital-selection-type lumo-plus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message Are you using NT as Administrator or User? See our FAQ#33 at www.hyper.com/support for instructions on how to setup a user account. Another suggestion would be to try to update your HyperChem from 5.01 to 5.02 - see http://www.hyper.com/support/software/updates/hyperchem5/502download.htm You will need a fresh install of HyperChem 5.01 as Administrator before the update patch is applied. 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: David_DeBerry@radian.com [SMTP:David_DeBerry@radian.com] Sent: Monday, March 16, 1998 10:52 AM To: hyperchem@hyper.com Subject: extracting HOMO/LUMO energies by DDE I am trying to extract HOMO/LUMO energies by DDE using HyperChem 5.01 (NT 4.0). The following script from your mail archives: graph-orbital-selection-type homo-minus graph-orbital-offset 0 do-qm-graph yes do-single-point query-value status-message appears to leave the correct message on the HC status line, but does not return a value by DDE. Is there a fix/work-around for this or a better way to get the HOMO/LUMO values? Thanks, David From: CYCLOLAB R&D Lab. [cyclolab@compuserve.com] Sent: Thursday, March 19, 1998 10:58 AM To: hyperchem@hyper.com Subject: Opinion request Daer HyperChemist, I would like to receive information about the following problems, which is not directly connected to HyperChem versions. I suppose that it is rather practical than theoretical (although I know that everybody has own favorite modeling program, and belives more in results of it than results of other sw): * What is your opinion, about the reproducibility of MM, SE, and ab initio calculations? * When I have performed an optimization/MD simulation with e.g. HyperChem, is it too big expectation to obtaind practically identical structures by another program using identical method? More exactly (no limits for MM methods, of course): if I optimized a molecule within HyperChem with MM+ bond dipole, and then I optimize the MM2 method of other implementation, which is the tolerance limit between the structures? * Generally, I would like to know, that using the same starting geometry, using the same FF with same parameters and same convergence criteria, and the resulted structures have a certain similarity (visually), how much is (would be) the tolerable RMS fit? * And what about the calculated energies? I would suppose that identical methods¶meters must result in identical (of course with some rounding errors) energies, because the used functionals are (would be) the same. * Finding intolerable differences means improper implementation of a method? And which implementation is authentic (reading some publications e.g. about MM3), one cannot be sure that the originally developed program will result in the "best"/authentic results. Or are there any differences (can be?) e.g. ab initio calculations of HC/Spartan/Gaussian/Gamess? Can be differences in semiempirical calculations of HC/Spartan/Mopac/Gaussian/Gamess? Waiting your feedback, Laszlo ----------------------------------------------------------- Dr. Laszlo JICSINSZKY Head of Synth. Dept. CYCLOLAB R&D Lab. Ltd. H-1525 Budapest, P.O. Box: 435 XI. Dombovari ut 5-7 email: cyclolab@compuserve.com Tel./Fax: (36-1)-206-51-36 or (36-1)-206-51-37 ----------------------------------------------------------- From: Gerardo Burton [burton@qo.fcen.uba.ar] Sent: Thursday, March 19, 1998 2:21 PM To: Hyperchem Subject: RE: Opinion request Hello I have no experience with other MM programs except PCModel which has a modified MM2 force field including pi calculations, but in systems without pi systems I never detected significant differences between HC and PCModel (results were usually identical) In semiempirical methods the results from AMPAC 5.1 and Hyperchem did not differ either (structure, energies, etc), except that HC is usually much slower in reaching the minimum (requires many more cycles), but that is a problem of the optimizers in HC which are inefficient. In ab initio methods I tried only a few molecules (again optimizers are too slow) and results (structure, energies, etc) were coincident with Gaussian 94 and GAMESS. Hope this helps Gerardo Prof. Gerardo Burton Departamento de Quimica Organica Facultad de Ciencias Exactas y Naturales Universidad de Buenos Aires e-mail: burton@qo.fcen.uba.ar Tel/Fax: 54 1 788-6915 -----Original Message----- De: CYCLOLAB R&D Lab. Para: hyperchem@hyper.com Fecha: jueves 19 de marzo de 1998 15:50 Asunto: Opinion request > >Daer HyperChemist, >I would like to receive information about the following problems, which >is not directly connected to HyperChem versions. I suppose that it is >rather practical than theoretical (although I know that everybody has >own favorite modeling program, and belives more in results of it than >results of other sw): >* What is your opinion, about the reproducibility of MM, SE, and >ab initio calculations? >* When I have performed an optimization/MD simulation with e.g. > HyperChem, is it too big expectation to obtaind practically >identical structures by another program using identical method? > More exactly (no limits for MM methods, of course): if I >optimized a molecule within HyperChem with MM+ bond dipole, and then I >optimize the MM2 method of other implementation, which is the tolerance >limit between the structures? >* Generally, I would like to know, that using the same starting >geometry, using the same FF with same parameters and same convergence >criteria, and the resulted structures have a certain similarity >(visually), how much is (would be) the tolerable RMS fit? >* And what about the calculated energies? I would suppose that >identical methods¶meters must result in identical (of course with >some rounding errors) energies, because the used functionals are (would >be) the same. >* Finding intolerable differences means improper implementation of >a method? And which implementation is authentic (reading some >publications e.g. about MM3), one cannot be sure that the originally >developed program will result in the "best"/authentic results. > Or are there any differences (can be?) e.g. ab initio calculations of >HC/Spartan/Gaussian/Gamess? Can be differences in semiempirical >calculations of HC/Spartan/Mopac/Gaussian/Gamess? > > >Waiting your feedback, Laszlo > >----------------------------------------------------------- >Dr. Laszlo JICSINSZKY >Head of Synth. Dept. >CYCLOLAB R&D Lab. Ltd. >H-1525 Budapest, P.O. Box: 435 >XI. Dombovari ut 5-7 >email: cyclolab@compuserve.com >Tel./Fax: (36-1)-206-51-36 or (36-1)-206-51-37 >----------------------------------------------------------- > From: Vagster [s.m.todd@chem.hull.ac.uk] Sent: Friday, March 20, 1998 4:51 AM To: hyperchem@hyper.com Subject: Differences between scripting and normal use of AM3 Hi there...=20 I am reasonably new to using Hyperchem and have been doing some work on single energies using AM3 methodology. When I do a single point energy calculation from the menu system it seems to give a reasonable answer. However, when I use the scripting commands :=20 calculation-method semi-empirical=20 excited-state no=20 semi-empirical-method pm3=20 do-single-point=20 total-energy ?=20 =A0=20 to place the energy into a file, it starts to iterate down. Is this doing some sort of minimization of the structure and am I using the wrong scripting commands ?=20 Cheers for any advice=20 Steve Todd=20 --=20 "Leave me alone.... I don't like fast women..."=20 Dr Henry Jones Jr.=20 mail to : S.M.Todd@chem.hull.ac.uk=20 web-site: http://www.hull.ac.uk/php/chpsmt/=20 =A0- From: Henryette Roth [roth@organik.uni-erlangen.de] Sent: Friday, March 20, 1998 4:08 AM To: hyperchem@hyper.com Subject: Opinion request (re) OFFICE MEMO Date: 20/03/1998 Opinion request (re) Dear Laszlo, an evaluation of the MM+ force field in comparison to different MM2 variants has been published recently in the Journal of Molecular Modeling. Please have a look at: http://link.springer.de/journals/jmm/ (Europe) http://link.springer-ny.com/journals/jmm/ (USA) Hope this helps. All the best, Henryette -- ************************************************************************ ******** * Henryette Roth * * * Computer Chemie Centrum * All opinions expressed by this user ** Inst. f. Org. Chemie I * are well-reasoned and insightful. ** Universitaet Erlangen * Needless to say, they are not those ** Naegelsbachstr. 25 * of his advisor or university. * * 91052 Erlangen * * ************************************************************************ ******** roth@organik.uni-erlangen.de From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Friday, March 20, 1998 9:10 AM To: 'Vagster' Cc: 'hyperchem@hyper.com' Subject: RE: Differences between scripting and normal use of AM3 Steve, calculation-method semi-empirical excited-state no semi-empirical-method pm3 ;By doing a single-point calculation you are basically repeating the SCF do-single-point ;The following two commands will export the total energy into a file omsgs-to-file TotalEnergy.txt total-energy ? ;This will give you the whole list of commands available in HyperChem print-variable-list HCLvariables.txt 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: Vagster [SMTP:s.m.todd@chem.hull.ac.uk] Sent: Friday, March 20, 1998 4:51 AM To: hyperchem@hyper.com Subject: Differences between scripting and normal use of AM3 Hi there... I am reasonably new to using Hyperchem and have been doing some work on single energies using AM3 methodology. When I do a single point energy calculation from the menu system it seems to give a reasonable answer. However, when I use the scripting commands : calculation-method semi-empirical excited-state no semi-empirical-method pm3 do-single-point total-energy ? to place the energy into a file, it starts to iterate down. Is this doing some sort of minimization of the structure and am I using the wrong scripting commands ? Cheers for any advice Steve Todd -- "Leave me alone.... I don't like fast women..." Dr Henry Jones Jr. mail to : S.M.Todd@chem.hull.ac.uk=3D20 web-site: http://www.hull.ac.uk/php/chpsmt/=3D20 - From: Dieter Klapstein [dklapste@juliet.stfx.ca] Sent: Monday, March 23, 1998 12:13 PM To: hyperchem@hyper.com Subject: modelling of porphyrins and metalloporphyrins Hyperchemists: As an exerices I sent a student to try to model a simple porphyrin. For the isolated porphyrin (no metal), geometry optimization with AM1 and ZINDO both resulted in severe non-planar distortions and eventual self-destruction. The same problem occured if a Cu2+ ion was inserted into the middle (after removing 2 protons). What I was hoping to do was calculate the visible spectrum of the free porphyrin and several different metalloporphyrins with ZINDO/s to correlate with spectra that students obtain. Any hints on keeping the systems planar? From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Monday, March 23, 1998 1:20 PM To: 'Dieter Klapstein' Cc: 'hyperchem@hyper.com' Subject: RE: modelling of porphyrins and metalloporphyrins Dieter: There was a recent posting on this recently - see the newsgroup archive of January'98 at www/hyper.com/support. One can always avoid deviations from planarity by applying restraints from the setup menu. Of course, the best would be if the method itself can reproduce the structure without user invoked constraints. Unfortunately Zindo/1 is known to do a relatively poor job on geometries, see our FAQ#14 on the same Web page. PM3/tm, now available in HyperChem 5.1, could be a better alternative for metal porphyrins - you can try. For UV/vis spectroscopy, you can still use Zindo/S. Mike Zerner and his group at the University of Florida have extensive experience in porphyrin systems. You may wish to consider contacting them directly, see www.qtp.ufl.edu for Web pages and e-mail addresses. 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: Dieter Klapstein [SMTP:dklapste@juliet.stfx.ca] Sent: Monday, March 23, 1998 12:13 PM To: hyperchem@hyper.com Subject: modelling of porphyrins and metalloporphyrins Hyperchemists: As an exerices I sent a student to try to model a simple porphyrin. For the isolated porphyrin (no metal), geometry optimization with AM1 and ZINDO both resulted in severe non-planar distortions and eventual self-destruction. The same problem occured if a Cu2+ ion was inserted into the middle (after removing 2 protons). What I was hoping to do was calculate the visible spectrum of the free porphyrin and several different metalloporphyrins with ZINDO/s to correlate with spectra that students obtain. Any hints on keeping the systems planar? From: Gerardo Burton [burton@qo.fcen.uba.ar] Sent: Tuesday, March 24, 1998 9:11 AM To: Hyperchem Subject: Hyperchem 5.1 Hello Krassimir I read in your e-mail to Dieter that HyperChem 5.1 has a modified PM3 which includes transition metals (PM3/tm). Is it possible to incorporate this to HC 5.02? There will be a "patch" or do we have to upgrade? Regards, Gerardo Prof. Gerardo Burton Departamento de Quimica Organica Facultad de Ciencias Exactas y Naturales Universidad de Buenos Aires e-mail: burton@qo.fcen.uba.ar Tel/Fax: 54 1 788-6915 -----Original Message----- De: Stavrev, Krassimir Para: 'Dieter Klapstein' CC: 'hyperchem@hyper.com' Fecha: lunes 23 de marzo de 1998 20:18 Asunto: RE: modelling of porphyrins and metalloporphyrins > >....................................................................... .... ...PM3/tm, now available >in HyperChem 5.1, could be a better alternative for metal porphyrins - >you can try. For UV/vis spectroscopy, you can still use Zindo/S. >........................... From: Stavrev, Krassimir [stavrev@hyper.com] Sent: Tuesday, March 24, 1998 10:09 AM To: 'Gerardo Burton' Cc: 'hyperchem@hyper.com' Subject: RE: Hyperchem 5.1 Hi Gerardo: No, we don't have a patch that will update HyperChem to version 5.1 from versions 5.0, 5.01 or 5.02. None of these three can run the new version as it requires a new set of executables. New parameter files are also added to the Runfiles directory. HyperChem 5.1 is a free update for those who already have version 5. I think one needs to pay only a small fee for the media, shipping & handling - you need to check with Sales (sales@hyper.com) for the details. 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: Gerardo Burton [SMTP:burton@qo.fcen.uba.ar] Sent: Tuesday, March 24, 1998 9:11 AM To: Hyperchem Subject: Hyperchem 5.1 Hello Krassimir I read in your e-mail to Dieter that HyperChem 5.1 has a modified PM3 which includes transition metals (PM3/tm). Is it possible to incorporate this to HC 5.02? There will be a "patch" or do we have to upgrade? Regards, Gerardo Prof. Gerardo Burton Departamento de Quimica Organica Facultad de Ciencias Exactas y Naturales Universidad de Buenos Aires e-mail: burton@qo.fcen.uba.ar Tel/Fax: 54 1 788-6915 -----Original Message----- De: Stavrev, Krassimir Para: 'Dieter Klapstein' CC: 'hyperchem@hyper.com' Fecha: lunes 23 de marzo de 1998 20:18 Asunto: RE: modelling of porphyrins and metalloporphyrins > >....................................................................... .... ...PM3/tm, now available >in HyperChem 5.1, could be a better alternative for metal porphyrins - >you can try. For UV/vis spectroscopy, you can still use Zindo/S. >........................... From: Marcio Cyrillo - pos [cyrillo@ifi.unicamp.br] Sent: Wednesday, March 25, 1998 1:08 PM To: hyperchem@hyper.com Subject: Question about HC 5.1 Dear HyperChemists, Could someone tell me about the differences between HC 5.02 and 5.1? I mean the most important ones. Thanks in advance, Cyrillo From: Stavrev, Krassimir Sent: Wednesday, March 25, 1998 1:31 PM To: 'Marcio Cyrillo - pos' Subject: RE: Question about HC 5.1 New features in HyperChem 5.1 since HyperChem 5/5.01/5.02 - MNDO/d and PM3(tm) methods - Chemist's Developer Kit (CDK) now with Tcl/Tk 8.0 - New script messages 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: Wednesday, March 25, 1998 1:08 PM To: hyperchem@hyper.com Subject: Question about HC 5.1 Dear HyperChemists, Could someone tell me about the differences between HC 5.02 and 5.1? I mean the most important ones. Thanks in advance, Cyrillo