Gaussian 16 では、以下の新機能が追加されました。
TD-DFT analytic second derivatives for predicting vibrational frequencies/IR and Raman spectra and performing transition state optimizations and IRC calculations for excited states.
EOMCC analytic gradients for performing geometry optimizations.
Anharmonic vibrational analysis for VCD and ROA spectra: see Freq=Anharmonic.
Vibronic spectra and intensities: see Freq=FCHT and related options.
Resonance Raman spectra: see Freq=ReadFCHT.
New DFT functionals: M08HX, MN15, MN15L, PW6B95, PW6B95D3.
New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH.
PM7 semi-empirical method.
Ciofini excited state charge transfer diagnostic: see Pop=DCT.
The EOMCC solvation interaction models of Caricato: see SCRF=PTED.
Generalized internal coordinates, a facility which allows arbitrary redundant internal coordinates to be defined and used for optimization constraints and other purposes. See Geom=GIC and
Parallel performance on larger numbers of processors has been improved.
Gaussian 16 uses an optimized memory algorithm to avoid I/O during CCSD iterations.
There are several enhancements to the GEDIIS optimization algorithm.
CASSCF improvements for active spaces ≥ (10,10) increase performance and make active spaces of up to 16 orbitals feasible (depending on the molecular system).
Significant speedup of the core correlation energies for W1 compound model.
formchk -m=1gb myfile
The -m option must precede any file name or other arguments.
C(RadNucl=0.001) 0.0 0.0 3.0
Tools for interfacing Gaussian with other programs, both in compiled languages such as Fortran and C and with interpreted languages such as Python and Perl. Refer to Interfacing to Gaussian 16 for details.
You can now compute the force constants at every