September 18, 2002
GAMESOL-v.3.1 Executive Summary
GAMESOL, version 3.1 is a module for incorporation of Löwdin
population analysis, redistributed Löwdin population analysis (RLPA),
the CM2 charge model, the CM3 charge model, and the SM5.42 and SM5.42R
solvation models into the June 11, 2000 version of GAMESS.
The SM5.42R model calculates free energies of solvation using gas-phase
geometries, and the SM5.42 model involves geometry optimization in the
liquid-phase, which can be carried out using analytical gradients.
GAMESOL adds the following new capabilities to GAMESS:
Löwdin partial atomic charges (Class II charges) can be obtained for all
gas-phase and liquid-phase RHF and UHF wave functions. Gas-phase and
liquid-phase CM2 charges (Class IV charges) can be determined for the following
gas-phase and liquid-phase wave functions that employ spherical harmonic (5D)
or Cartesian (6D) d functions, where HF denotes either RHF or UHF:
HF/MIDI!
HF/MIDI!6D
HF/6-31G*
HF/6-31+G*
HF/cc-pVDZ
HF/AM1
HF/PM3
For methods using either the 6-31+G* or the 6-31+G** basis set,
redistributed Löwdin population analysis (RLPA) partial atomic
charges (Class II charges) can be calculated from RHF or UHF wave
functions.
Gas-phase and liquid-phase CM3 charges (Class IV charges)
can be obtained for the following restricted and unrestricted wave functions:
Rigid liquid-phase calculations, i.e., SM5.42R calculations based on
gas-phase geometries, can be performed for the following restricted and
unrestricted wave functions that use spherical harmonic (5D) or
Cartesian (6D) d functions:
HF/MIDI!
HF/MIDI!6D
HF/6-31G*
HF/6-31+G*
HF/cc-pVDZ
HF/AM1
HF/PM3
Liquid-phase analytical gradients are available for SCF scheme I.
and for restricted wave functions that use Cartesian d shells, namely:
HF/MIDI!6D
HF/6-31G*
HF/6-31+G*
or that have no d shells:
HF/AM1
HF/PM3
HF/MIDI! for hydrocarbons
This allows for geometry optimization of liquid-phase minima and saddlepoints,
and for liquid-phase numerical Hessian and vibrational frequencies evaluation
based on liquid-phase analytical gradients for these wave functions. Such
calculations are called SM5.42 without the R. Liquid-phase analytical
gradients are not available for unrestricted wave functions, for SCF Scheme II,
or for wave functions that use spherical harmonic (5D) d shells.
Analytical gradients are currently not available for unrestricted wave
functions.
Generalized Born electrostatic solvation energy calculations using
Löwdin, RLPA, CM2, and CM3 partial atomic charges are available for all RHF and UHF wave
functions that use any Cartesian or spherical harmonic basis functions
that are supported by GAMESS.
Analytical gradients of the generalized Born electrostatic solvation energy
using Löwdin, RLPA, CM2, and CM3 partial atomic charges and SCF schemes I are
available for all RHF wave functions that use
Cartesian d and f (6D/10F)
basis functions. Where analytical gradients are available, so are geometry
optimization of liquid-phase minima and saddlepoints, and the evaluation of
liquid-phase numerical Hessian and vibrational frequencies evaluation based
on liquid-phase analytical gradients for these wave functions. Currently,
analytical gradients of the generalized Born solvation energy are
not available for UHF wave functions.
Modification of NDDO Hamiltonians to carry out AM1-SRP and PM3-SRP calculations.