Gaussian 16 量子化學軟體
當前版本 : Gaussian 16 Rev. B.01
- Static Raman intensities can be computed for excited states at the CIS and TD levels of theory. TD Freq=Raman computes the polarizability by numerical differentiation with respect to an electric field, so the cost of Freq=Raman for these methods is 7x that of the frequencies without Raman intensities.
- Dynamic allocation of tasks among Linda workers is now the default, improving parallel efficiency.
- The ChkChk utility now reports the job status (whether the job completed normally, failed, is in progress, etc.)
- The optional parameters in the input line for an atom can now specify the radius to use when finite (non-point) nuclei are used. The radius is specified as a floating point value in atomic units using the RadNuclear=val item. For example:
C(RadNucl=0.001) 0.0 0.0 3.0
- adds many additional quantities have been added to the matrix element file, including atomic populations, one-electron and property operator matrices and the non-adiabatic coupling vector.
- introduces command-line options to specify input and/or data using a checkpoint or matrix element file (the equivalent of the %OldChk or %OldMatrix Link 0 commands for input). See the Equivalencies tab for details.
- DFTB parameters are now read in Link 301 before the basis set is constructed, so that the presence or absence of d functions for an element can be taken from the parameter file.
- There are now command-line options to specify input and/or data to/from checkpoint or matrix element files. See the Equivalencies tab or the command line options page for details.
一 . Gaussian 16 特色更新 :
New Modeling Capabilities
- 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: M08 family, MN15, MN15L.
- New double-hybrid methods: DSDPBEP86, PBE0DH and PBEQIDH.
- PM7 semi-empirical method.
- Adamo 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 GIC Info.
- NVIDIA K40 and K80 GPUs are supported under Linux for Hartree-Fock and DFT calculations. See the Using GPUs tab for details.
- Parallel performance on larger numbers of processors has been improved. See the Parallel Performance tab for information about how to get optimal performance on multiple CPUs and clusters.
- 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.
- Gaussian 16 incorporates algorithmic improvements for significant speedup of the diagonal, second-order self-energy approximation (D2) component of composite electron propagator (CEP) methods as described in [DiazTinoco16]. See EPT.
二 . 相較於Gaussian 09 :
- Integral accuracy is 10-12 rather than 10-10 in Gaussian 09.
- The default DFT grid for general use is UltraFine rather than FineGrid in G09; the default grid for CPHF is SG1 rather than CoarseGrid. See the discussion of the Integral keyword for details.
- SCRF defaults to the symmetric form of IEFPCM [Lipparini10] (not present in Gaussian 09) rather than the non-symmetric version.
- Physical constants use the 2010 values rather than the 2006 values in Gaussian 09.
Default Memory Use
Gaussian 16 defaults memory usage to %Mem=100MW (800MB). Even larger values are appropriate for calculations on larger molecules and when using many processors; refer to the Parallel Jobs tab for details.
TDDFT frequency calculations compute second derivatives analytically by default, since these are much faster than the numerical derivatives (the only choice in Gaussian 09).
三 . GPU加速的運用
在Linux的作業系統環境下Gaussian 16目前能夠使用Nvidia K40和K80的GPUs來進行運算。
較早期的GPU則未有足夠的運算能力及記憶體滿足執行Gaussian 16的運算 ，且Gaussian 16也尚未支援 Tesla-Pascal 系列的GPU。
四 . 平行版網路計算