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...

Specifying Generalized Internal Coordinates

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...

Gaussian 16 Capabilities

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...

Gaussian 16 Users Reference

Gaussian16 and GaussView6 Citations Gaussian 16 Capabilities Model Chemistries Basis Sets Job Types Program Limits Links About Gaussian 16 Input Input Files Syntax Section Ordering Link 0 Commands Running Gaussian16 Preliminaries Running under UNIX Scratch Files...

References

Abegg74P. W. Abegg and T.-K. Ha, “Ab initio calculation of spin-orbit-coupling constant from Gaussian lobe SCF molecular wavefunctions,” Mol. Phys., 27 (1974) 763-67. Abegg75P. W. Abegg, “Ab initio calculation of spin-orbit-coupling constants for...

Program Development Features

DescriptionKeywordsOptionsThe Standard OrientationNon-Standard RoutesRWF Numbers Description This section documents keywords and options useful for developers who are extending and/or interfacing to Gaussian 16. It also discusses non-standard routes and the...