Punch

DescriptionOptionsRelated Keywords Description This output specification keyword allows the user to “punch”—in more modern parlance, send to a separate output file—useful information at various points in the calculation. The output is disposed...

QCI

DescriptionOptionsAvailabilityRelated KeywordsExamples Description This method keyword requests a Quadratic CI calculation [Pople87], including single and double substitutions. Note that this keyword requests only QCISD and does not include the triples correction...

Restart

DescriptionAvailabilityRelated KeywordsExamples Description This keyword restarts a previously-failed job. This method is primarily intended for long jobs that involve sufficiently large amounts of intermediate data, so that saving the restart data in the checkpoint...

SAC-CI

DescriptionInputOptionsAvailabilityRelated KeywordsExamples Description The keyword selects the Symmetry Adapted Cluster/Configuration Interaction (SAC-CI) methods of Nakatsuji and coworkers [Nakatsuji78, Nakatsuji79, Nakatsuji79a, Nakatsuji91, Nakatsuji91a,...

Scan

DescriptionOptionsRelated KeywordsExamples Description This calculation type keyword requests that a potential energy surface (PES) scan be done. A rigid PES scan is performed, which consists of single point energy evaluations over a rectangular grid involving...

SCF

DescriptionOptions Description This keyword controls the functioning of the SCF procedure. Options are used to specify the desired behavior, alternate algorithms, and so on. The default SCF procedure uses a combination of EDIIS [Kudin02] and CDIIS, with no damping or...