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- Gaussian. com | Expanding the limits of computational chemistry
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- Basis Sets | Gaussian. com
The following basis sets are stored internally in the Gaussian 16 program (see references cited for full descriptions), listed below by their corresponding Gaussian 16 keyword (with two exceptions):
- Opt | Gaussian. com
The Berny geometry optimization algorithm in Gaussian is based on an earlier program written by H B Schlegel which implemented his published algorithm [Schlegel82]
- SCRF | Gaussian. com
In Gaussian 16, we use a continuous surface charge formalism that ensures continuity, smoothness and robustness of the reaction field, which also has continuous derivatives with respect to atomic positions and external perturbing fields [Scalmani10]
- Gaussian 16 Users Reference
Links About Gaussian 16 Input Input Files Syntax Section Ordering Link 0 Commands Running Gaussian16 Preliminaries Running under UNIX Scratch Files Memory Use Parallel Jobs Using GPUs System Defaults Runtime Overrides List of Gaussian Keywords Command Line Options Gaussian 16 Utilities Interfacing to Gaussian Gaussian Test Jobs Program
- Citation | Gaussian. com
In general, we recommend citing the original references describing the theoretical methods used when reporting results obtained from Gaussian calculations, as well as giving the citation for the program itself
- List of Gaussian Keywords
List of Gaussian Keywords # ADMP BD BOMD CacheSize CASSCF CBS Methods CBSExtrapolate CCD and CCSD Charge ChkBasis CID and CISD CIS CNDO Complex Constants Counterpoise CPHF Density DensityFit and NoDensityFit DFT Methods DFTB and DFTBA EET EOMCCSD EPT External ExtraBasis ExtraDensityBasis Field FMM Force Freq Gen and GenECP GenChk Geom GFInput
- Running Gaussian | Gaussian. com
G16BASIS: The directory which contains files specifying the standard Gaussian internally stored basis sets, as well as some additional basis sets in the form of general basis set input
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