Gaussian 16 brings a variety of new methods, property predictions and performance enhancements. Details about many of them are given elsewhere in this brochure.
Features
Modeling Excited States
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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 [WilliamsYoung17p].
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Geometry optimizations with the high accuracy EOM-CCSD method (analytic gradients) [Caricato12a].
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Anharmonic analysis for calculating IR, Raman, VCD and ROA spectra [ Bloino12, Bloino12a , Bloino15]. Calculations in solution take the interaction between the excitation and the solvent field fully into account [Cappelli11].
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Vibronic spectra prediction [Barone09,Bloino10,Baiardi13].
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Chiral spectroscopies: electronic circular dichroism (ECD) and circularly polarized luminiscence (CPL) [Barone12, Barone14].
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Modeling of resonance Raman spectroscopy [Egidi14, Baiardi14].
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Computation of electronic energy transfer (EET) [Iozzi04].
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Ciofini’s excited state charge transfer diagnostic (DCT) [LeBahers11, Adamo15].
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EOM-CCSD solvation interaction models of Caricato [Caricato12b].
New Methods
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Many DFT functionals have been added to Gaussian since the initial release of G09, including APFD [Austin12], functionals from the Truhlar group (most recently MN15 and MN15L [Yu16]) and PW6B95 & PW6B95D3 [Zhao05a].
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Additional double-hybrid methods: DSDPBEP86 [Kozuch11], PBE0DH, PBEQIDH [Bremond11,Bremond14].
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Empirical dispersion for a variety of functionals, using the schemes of Grimme (GD2, GD3, GD3BJ) [Grimme06, Grimme10, Grimme11] and others.
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The PM7 semi-empirical method, both in the original formulation [Stewart13], and with modifications for continuous potential energy surfaces [Throssel17p].
Performance Enhancements
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Support for NVIDIA K40 and K80 GPUs on Linux systems, for HF and DFT calculations.
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Enhanced parallel performance on larger numbers of processors.
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Speedups for key parts of several calculation types.
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CASSCF improvements and support for active spaces of up to 16 orbitals [Li11].
Ease of Use Features
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Automatically recalculate the force constants every nth step of a geometry optimization.
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An expanded set of Link 0 commands and corresponding Default.Route file directives.
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Tools for interfacing Gaussian with external programs in compiled languages such as Fortran and C and/or in interpreted languages such as Python and Perl.
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Generalized internal coordinates: define arbitrary redundant internal coordinates and coordinate expressions for use as geometry optimization constraints.
Gaussian 16
Supported platforms: UNIX, Linux, macOS, Windows
for more details, please visit https://gaussian.com/g16/g16_plat.pdf for UNIX, Linux, macOS and https://gaussian.com/g16wplat/ for Windows