Gaussian 16 C.02 AVX2 Linux x64 + Gaussian 16W Rev C.01 Windows x64 + Gaussian 16 C.01 macOS
Download Gaussian 16 C.02 AVX2 Linux x64 + Gaussian 16W Rev C.01 Windows x64 bit + Gaussian 16 C.01 macOS. Gaussian 16w and Gaussian 09w macOS is the latest version of the Gaussian® series of electronic structure programs, used by chemists, chemical engineers, biochemists, physicists and other scientists worldwide. Starting from the fundamental laws of quantum mechanics.
Gaussian 16 brings a variety of new methods, property predictions and performance enhancements. details about many of them are given elsewhere in this brochure. TCP Linda 9 is a parallel execution environment which has been used to create a parallel version of Gaussian.
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.
- Geometry optimizations with the high accuracy EOM-CCSD method (analytic gradients)
- 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.
- Vibronic spectra prediction [Barone09, Bloino10, Baiardi13.
- Chiral spectroscopies: electronic circular dichroism (ECD) and circularly polarized luminiscence (CPL)
- Include B3LYP hybrid functional
- Modeling of resonance Raman spectroscopy
- Computation of electronic energy transfer (EET)
- Ciofini’s excited state charge transfer diagnostic (DCT)
- EOM-CCSD solvation interaction models of Caricato.
New Methods
- 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
- Additional double-hybrid methods: DSDPBEP86, PBE0DH, PBEQIDH.
- Empirical dispersion for a variety of functionals, using the schemes of Grimme (GD2, GD3, GD3BJ) and others.
- The PM7 semi-empirical method, both in the original formulation [Stewart13], and with modifications for continuous potential energy surfaces.
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.
details of Gaussian Software
- Windows Version: Gaussian 16 Revision B.01 x86 + Gaussian 16 Revision A.03 x64
- linux Version: Gaussian 16 Revision C.01 AVX Linux x64 + C.02 AVX2 Linux x64
- macOS Version: Gaussian 09 Revision D01 x64 macOS + Gaussian 16 C.01 macOS + Gaussian 16 A.03 macOS
- Crack: Full Version (Unlimited computers)
- File Size: Windows Version 618 MB + 644 MB + Linux Version 4.43 GB + macOS 580 MB
Comments