MaverickXP писал(а):
А виндовые 3 и 9 я отличаются чем-то глобальным??? Имеет смысл выискивать под Win x86?
Changes Between Gaussian 09 and Gaussian 03
This section briefly summarizes the major differences between Gaussian 09 and Gaussian 03. See earlier sections of the manual for full details on these features (including references). A retrospective summary of the features of Gaussian versions is available on our website at www.gaussian.com/g_tech/gdiffs.pdf.
New Methods and Features
Energies and Derivatives
A new implementation of recent semi-empirical models, including AM1, PM3, PM3MM, PDDG and PM6, which includes analytic first and second derivatives, user-specifiable parameters, and works with the PCM solvation models.
TD-DFT gradients and numerical frequencies.
Electronic excitation energies using EOM-CCSD.
Many new DFT functionals, including the HSE, wB97, m05/m06, LC- families and the double-hybrid B2PLYP.
Empirical dispersion models are included with the corresponding functionals.
ROMP3, ROMP4, ROCCSD, and ROCCSD(T) energies.
The W1RO, W1BD, and G4 compound methods for energies.
The DFTB semi-empirical model and the DFTBA version using analytic matrix elements.
ONIOM
ONIOM and PCM can be combined. There are several ONIOM+PCM models.
IRCs can now be done with ONIOM, and are efficient even for molecular systems containing thousands of atoms.
Solvation
A new algorithm for PCM solvation, which makes the energy a properly continuous function of the nuclear coordinates and which includes efficient solvation of all SCF properties. Geometry optimizations with PCM now converge at the same rate as the corresponding gas-phase optimizations.
State-specific self-consistent solvation can be done, to model fluorescence and other emission processes.
The SMD solvation model is available. It is parametrized to give good total solvation free energies for over a hundred solvents.
Geometry Optimizations and IRCs
The GEDIIS geometry optimization algorithm, which is the default for minimizations. This is particularly helpful for large, floppy molecules.
Quadratic convergence ONIOM(MO:MM) optimizations, for either mechanical or electronic embedding, and for both minima and transition structures.
An input section can be read to control which atoms are frozen or unfrozen during an optimization. Atoms can be specified by atom, element, residue, or ONIOM layer.
Molecular Properties
Analytic frequency-dependent ROA intensities.
Analytic DFT hyperpolarizabilities.
Electronic excitation, emission, and photoionization band shapes via Franck-Condon theory using harmonic normal modes for the two states.
Electronic excitation band shapes using Herzberg-Teller or Franck-Condon-Herzberg-Teller theory.
Normal modes can be selected for display, for anharmonic corrections, and for use in FC/HT/FCHT analysis. Selection can be by atom, element, ONIOM layer, or residue.
Analysis and Output
Information about protein secondary structure can be included in the molecular specification input and in .fchk files.
Orbital by orbital population analysis can be performed, giving contributions to an orbital by atom and by angular momentum.
Canonical UHF/UDFT orbitals can be biorthogonalized, either for visualization or for use as an initial guess for an ROHF calculation.
Natural Transition Orbital analysis of CIS and TD excitations is available.
Mulliken population analysis can be done after projection of the occupied orbitals onto a minimal basis. This gives stable populations when using extended basis sets.
пока тандем gamess-us & turbomole справляется + коечто свoe на базе шведского Dalton 
