DescriptionOptionsAvailabilityRelated Keywords Description This keyword requests that the molecular volume be computed, defined as the volume inside a contour of 0.001 electrons/Bohr3 density. The density to be used can be specified with the Density keyword. Since a...
DescriptionOptionsExamples Description These method keywords request the W1 methods of Martin [Martin99, Parthiban01]: The W1U keyword specifies the W1 method modified to use UCCSD instead of ROCCSD for open shell systems [Barnes09] (the ROCCSD method is that of...
DescriptionOptionsAvailabilityRelated Keywords Description This method keyword requests an excited state energy calculation using the ZIndo/S method [Ridley73, Ridley76, Bacon79, Zerner80, CorreaDeMello82, Anderson86, Hanson87, Thompson91, Zerner91]. Note that ZIndo...
DescriptionOptionsRestrictions Description The Units keyword controls the units used in the Z-matrix for distances and angles and related values, such as step-sizes in numerical differentiation. The defaults are Angstroms and degrees. Options Ang Distances are in...
DescriptionAlternate Forms Description The route section of a Gaussian job is initiated by a pound sign (#) as the first non-blank character of a line. The remainder of the section is in free-field format. For most jobs, all of the information can be placed on this...
Description Description This method keyword requests a Local Spin Density Approximation calculation, using the Slater exchange functional and the VWN correlation functional for the DFT calculation. It is equivalent to SVWN. Note that LSDA is not uniquely defined in...
