September 6, 2001:
The Optimal Parameter Quantum Fast Multipole Method is included for
fast RHF, ROHF, and UHF Fock builds in large molecules. The multi-reference
MCQDPT peturbation theory code has been enabled for parallel execution.
A general determinental CI program permitting arbitrary specification of
the space products has been added. A Jacobi rotation program for MCSCF
orbital optimization is also included.
June 25, 2001:
A grid-based Density Functional Theory (DFT) for energy and gradients
has been implemented. Spin-orbit coupling using MultiConfigurational Quasi-Degenerate
Perturbation Theory (SO-MCQDPT) version has also been included. The RESC
integrals can optionally use the uncontracted primitive basis set during
resolution of the identity steps.
October 25, 2000:
The determinant CI step during MCSCF calculations can now exploit Abelian
point group symmetry. The IEF solver for PCM calculations has been added
to the original BEM solver, for more accurate PCM gradients. The energy
can be computed for the solvation model of EFP explicit waters surrounded
by a PCM continuum. Raman intensities can be predicted.
March 25, 2000:
The effective fragment potential methodology is extended to permit
modeling of a system joined by covalent bonding to the ab initio region.
Vibrational anharmonic corrections (VSCF) may be obtained. The analytic
gradient for the RESC and NESC relativistic corrections has been programmed.
January 10, 2000:
A fully general spin-orbit coupling package (1 or 2 electron operator,
arbitrary spin states, any active space dimension) is included. Two options
for inclusion of other spin-independent relativistic effects are implemented,
namely Nakajima's RESC and Dyall's NESC schemes for elimination of small
components. Multireference perturbation theory permits computation of reference
function weight, and energy analysis.
June 6, 1999:
A distributed data interface (DDI) messaging library is included as
part of the source code of GAMESS, permitting parallel MP2 gradient computation.
As part of this change, GAMESS builds for parallel execution on all Unix
systems. The open shell second order perturbation energy correction known
as ZAPT is implemented, and computations in a pure spherical harmonic variational
space are now possible.
December 1, 1998:
The effective core potential (ECP) integrals are rewritten for speed,
extension to spdfg basis sets, and to include analytic hessian computation.
Automatic generation of Delocalized Coordinates (DLC) for large molecules
is provided.
May 6, 1998:
A direct implementation of full CI using a determinantal basis may
be used for the CI optimization step within MCSCF calculations.
January 6, 1998:
The full Breit-Pauli spin-orbit coupling operator may be used with
a general active space, for singlet-triplet couplings only.
March 18, 1997:
The Polarizable Continuum Model developed at the University of Pisa
for treatment of solvation effects is included for RHF and MCSCF wavefunctions,
allowing computation of the nuclear gradient and solution phase polarizabilities.
October 31, 1996:
Multiconfiguration Quasidegenerate perturbation theory (MCQDPT) energy
corrections for MCSCF wavefunctions can be evaluated to second order. The
analytic gradient for CI wavefunctions based on RHF orbitals is implemented.
September 11, 1996:
The Effective Fragment Potential model for the treatment of weak intermolecular
interactions is released. A standard EFP for the treatment of aqueous solvent
effects is built into the program.
June 22, 1996:
The quasi-Newton orbital optimizer is extended to treat MCSCF functions.
MP2 gradients now allow frozen core orbitals to be present.
November 22, 1995:
Analytic gradients for closed shell MP2 can be computed. CONOPT, a
new geometry search scheme for locating saddle points is implemented. Two
algorithms for tracing gradient extremals on the potential energy surface
are included. Morokuma decomposition is enhanced, in particular to allow
up to ten monomers.
July 26, 1995:
The quasi-Newton SCF (SOSCF) convergence procedure is extended to include
ROHF and all GVB wavefunctions. The DIIS option for GVB is also enhanced.
March 10, 1995:
An approximate second order SCF (SOSCF) method is used for convergence
of RHF wavefunctions. Analytic hessian computation now includes IR intensities
and the optional computation of the polarizability tensor. The Huckel guess
for ECP basis sets is improved.
February 1, 1995:
The Morokuma decomposition of dimer interaction energies is implemented.
The spin-orbit coupling code now forms and diagonalizes the spin-orbit
Hamiltonian matrix, yielding total energy levels. There is also an option
for a simplistic scan of a potential energy surface.
November 17, 1994:
The Dynamic Reaction Coordinate, which is a classical trajectory on
the ab initio potential surface, can be computed.
August 11, 1994:
Time dependent Hartree-Fock option permits the analytic computation
of the frequency dependent polarizability, and first and second hyperpolarizabilities,
for closed shell wavefunctions. These relate to many interesting NLO properties,
including the electro-optic Pockels effect.
July 22, 1994:
A spdfg gradient package replaces the former analytic gradient integrals,
and runs 3-5 times faster than the former code. The localized charge decomposition
(LCD) model permits analysis of energy contributions from each Ruedenberg
type localized orbital.
Older versions going back to 1984 can be inferred by looking at the source code file GAMESS.SRC, for the string "new date in box in honor of ..." in the change history.