Automatically recalculate the force constants every nth step of a geometry optimization.CASSCF improvements and support for active spaces of up to 16 orbitals.Speedups for key parts of several calculation types.Enhanced parallel performance on larger numbers of processors.Support for NVIDIA K40 and K80 GPUs on Linux systems, for HF and DFT calculations.The PM7 semi-empirical method, both in the original formulation, and with modifications for continuous potential energy surfaces.Empirical dispersion for a variety of functionals, using the schemes of Grimme (GD2, GD3, GD3BJ) and others.Additional double-hybrid methods: DSDPBEP86, PBE0DH, PBEQIDH.Many DFT functionals have been added to Gaussian since the initial release of G09, including APFD, functionals from the Truhlar group (most recently MN15 and MN15L ) and PW6B95 & PW6B95D3.EOM-CCSD solvation interaction models of Caricato.Ciofini’s excited state charge transfer diagnostic (DCT).Computation of electronic energy transfer (EET).Modeling of resonance Raman spectroscopy.Chiral spectroscopies: electronic circular dichroism (ECD) and circularly polarized luminiscence (CPL).Vibronic spectra prediction [Barone09, Bloino10, Baiardi13.Anharmonic analysis for calculating IR, Raman, VCD and ROA spectra Calculations in solution take the interaction between the excitation and the solvent field fully into account.Geometry optimizations with the high accuracy EOM-CCSD method (analytic gradients).Analytic frequency calculations for the time-dependent (TD) Hartree-Fock and DFT methods, including ONIOM electronic embedding fully coupled with the environment of the MM region, without additional approximations.Details about many of them are given elsewhere in this brochure. Gaussian 16 brings a variety of new methods, property predictions and performance enhancements. Starting from the fundamental laws of quantum mechanics.
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Gaussian 16w is the latest version of the Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide.
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Download Gaussian 16 C.01 AVX Linux 圆4 + Gaussian 16W Rev A.03 Windows 圆4 bit.
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