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Special Basis Sets

i) WMR

These are the generally contracted basis sets developed by Widmark, Malmqvist, and Roos for the study of atomic and molecular properties. These are rather large sets ([$6s4p3d$] for H, [$7s4p3d$] for He, [$7s6p4d3f$] for second-row atoms) and can be reduced in size through the use of the GENBAS\_X keywords. Limited amount of experience with these basis sets suggest that valence double-zeta and triple-zeta contractions (...) work reasonable well.

Entries are avaible for H to Ne

ii) PBS

These are polarized double-zeta sets augmented by diffuse functions developed by Sadlej for the calculation of electrical properties. They seem to work well for predictions of dipole moments and polarizabilities and can be also used in excited state calculations, where the first member of a Rydberg series is usually well recovered. Entries are available for XXX to XXXX.

iii) NASA Ames ANO basis sets

These are the ANO basis sets developped at NASA Ames by J. Almlöf and P.R. Taylor. They seem to be well suited for electron-correlated calculations and there particularly for harmonic and anharmonic force fields for which the correlation-consistent sets of Dunning and co-worker show some deficiencies. Entries are available for H, B-Ne, Al, and P.

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Page last modified on January 21, 2009, at 11:05 PM
CFOUR is partially supported by the U.S. National Science Foundation.