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...

G09Defaults

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...

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...

EET

DescriptionOptionsExamples Description Energy transfer from a photoexcited donor molecule to a nearby ground-state acceptor molecule is a process of fundamental interest in many fields of science, including polymer photophysics, surface photochemistry, photochemical...

chkchk

DescriptionOptions The chkchk utility displays the route and title sections from a checkpoint file, and indicates other information that is present within it. It is useful for determining the contents of random checkpoint files whose purpose has been forgotten and...