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 in the brochure, which is available for download.

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.