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Overview of What’s New in Gaussian 16
Gaussian 16 brings a variety of new methods, property predictions and performance enhancements. Details about many of them are given elsewhere in this brochure.
Modeling Excited States
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].
Geometry optimizations with the high accuracy EOM-CCSD method (analytic gradients) [Caricato12a].
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].
Vibronic spectra prediction [Barone09, Bloino10, Baiardi13].
Chiral spectroscopies: electronic circular dichroism (ECD) and circularly polarized luminiscence (CPL) [Barone12, Barone14].
Modeling of resonance Raman spectroscopy [Egidi14, Baiardi14].
Computation of electronic energy transfer (EET) [Iozzi04].
Ciofini’s excited state charge transfer diagnostic (DCT) [LeBahers11, Adamo15].
EOM-CCSD solvation interaction models of Caricato [Caricato12b].
New Methods
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].
Additional double-hybrid methods: DSDPBEP86 [Kozuch11], PBE0DH, PBEQIDH [Bremond11,Bremond14].
Empirical dispersion for a variety of functionals, using the schemes of Grimme (GD2, GD3, GD3BJ) [Grimme06, Grimme10, Grimme11] and others.
The PM7 semi-empirical method, both in the original formulation [Stewart13], and with modifications for continuous potential energy surfaces [Throssel17p].
Performance Enhancements
Support for NVIDIA K40 and K80 GPUs on Linux systems, for HF and DFT calculations.
Enhanced parallel performance on larger numbers of processors.
Speedups for key parts of several calculation types.
CASSCF improvements and support for active spaces of up to 16 orbitals [Li11].
Ease of Use Features
Automatically recalculate the force constants every nth step of a geometry optimization.
An expanded set of Link 0 commands and corresponding Default.Route file directives.
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.
Generalized internal coordinates: define arbitrary redundant internal coordinates and coordinate expressions for use as geometry optimization constraints.
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