Details of New Features

• Third-Party Interfaces – perform  calculations with other packages (GAMESS, PQS, MOPAC2007, etc.). Generate input and read output to display orbitals, spectra, etc. The interfaces are open-source so you can extend them or use them to interface your own code.
• Batch Capabilities– now use HyperChem to generate multiple batch number-crunching jobs and then read their output later. Just pick Interactive or Batch for any calculation.  Batch results get all the graphics you want.
• Double Precision is now everywhere. No more atomic coordinates in single precision (in certain places) for performance purposes.
• Undo and Redo– make a mistake modifying a molecule - push Undo! A long requested option. Draw or Undraw.
• Recent Files List – remembers the last 4 files that were read - for easy access.
• Geometric Measurements – find the angle between two planes, distance of a point to a line, etc. No mystery about your molecule!
• Chemical Substituents– substitute any H atom by a variety of substituents without any drawing. Fast way of making great use of the model builder.
• Entropy and Free Energy – now real thermodynamics, not just the energy at 0 Kelvin. Now the energy has electronic, vibrational, rotational, and translational components a temp T.
• Heat Capacities – at any temperature.
• Zero-point Energies– now part of our vibrational analysis package.
• Rate Constants - not just structure and energies from molecular modeling anymore – kinetics is here.  Calculate partition functions and subsequently the rate constants for unimolecular and bimolecular reactions.  Plot the rate constant as a function of Temperature.

• Equilibrium Constants– now explore both sides of the equation!. Just perform calculations for the molecules of any reaction and plot the equilibrium as a function of temperature.
  
      
• MP2 additions – now explore post Hartree-Fock results throughout HyperChem, wherever an SCF calculations was all you could do before.
• Configuration Interaction is now clearly separated from single point calculations for simpler and clearer use.
• Temperature is now a universal variable not just for molecular dynamics, Monte Carlo, etc.
• LineWidths on spectra are now available. Closer identification with experimental spectra via applied line widths. Spectra now have an envelope, not just sharp lines.
• MM-QM calculations are now more clearly delineated with a named selection to distinguish the quantum region from the classical region.
• Fixed Atoms – now you can fix atoms from being optimized or moved in MD calculations, anytime.  Previously this was limited to molecular mechanics calculations. Just select atoms and call them “FIXED ATOMS”.
• Electric Fields– now for molecular mechanics calculations.  Put your protein in an electric field and see what happens to it.
• New Visualization-now not only create POINT, LINE, and PLANE as identifiable molecular entities but visualize them in 3D.  Is that atom in the plane or how far away is it?
• Vibrational Analysis – now not just for quantum calculations but for molecular mechanics as well.  How does that protein wiggle?
• Particle in a Box– explore, for educational purposes, boxes of user defined shape.  Draw the box and click on the energy levels to see the wave function.
• Multiple Unit Systems– click to see results in kcal/mol, kJ/mol, or atomic units (a.u.).

Plus all the thousands of things you always could do with HyperChem.