Lines in a ModRedundant input section use the following syntax: [Type] N1 [N2 [N3 [N4]]] [A | F] [Type] N1 [N2 [N3 [N4]]] B [Type] N1 [N2 [N3 [N4]]] K | R [Type] N1 [N2 [N3 [N4]]] D [Type] N1 [N2 [N3 [N4]]] H diag-elem [Type] N1 [N2 [N3 [N4]]] S nsteps stepsize N1,...

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 Capabilities

This section lists the methods which are available in Gaussian, along with the job types for which each one may be used.

Gaussian 25 Users Reference

Gaussian25 and GaussView7 Citations Gaussian 25 Capabilities Model Chemistries Basis Sets Job Types Program Limits Links About Gaussian 25 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...

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