ReadIsotopes This option allows you to specify alternatives to the default temperature, pressure, frequency scale factor and/or isotopes—298.15 K, 1 atmosphere, no scaling, and the most abundant isotopes (respectively). It is useful when you want to rerun an...
IntroDescriptionMatrix Elem. FileFChk FileExample FChk FileLicenseDownloadRelease History Introduction This documentation covers version 2 of the interfacing files. See “Release History” for information about changes from earlier versions. There are a...
This section discusses specifying generalized internal coordinates (GICs) in Gaussian input files. GICs have many potential uses: defining additional coordinates whose values are reported during geometry optimizations, freezing various structural parameters during the...
DescriptionRelated Keywords Description This keyword restore the calculation defaults from Gaussian 09. It is equivalent to: Integral=(FineGrid,Acc2E=10) Constants=2006 SCRF=G09Defaults Related Keywords Integral, Constants, SCRF Last updated on: 20 October...
Model ChemistriesJob TypesProgram LimitsLinks Model Chemistries The combination of method and basis set specifies a model chemistry to Gaussian, specifying the level of theory. Every Gaussian job must specify both a method and basis set. This is usually accomplished...
