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Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation

✍ Scribed by Zuzana Benkova; Andrzej J. Sadlej; Roma E. Oakes; Steven E. J. Bell

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
105 KB
Volume
26
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

Following the recent studies of basis sets explicitly dependent on oscillatory external electric field we have investigated the possibility of some further truncation of the so‐called polarized basis sets without any major deterioration of the computed data for molecular dipole moments, dipole polarizabilities, and related electric properties of molecules. It has been found that basis sets of contracted Gaussian functions of the form [3__s__1__p__] for H and [4__s__3__p__1__d__] for the first‐row atoms can satisfy this requirement with particular choice of contractions in their polarization part. With m denoting the number of primitive GTOs in the contracted polarization function, the basis sets devised in this article will be referred to as the Z__m__Pol sets. In comparison with earlier, medium‐size polarized basis sets (PolX), these new Z__m__Pol basis sets are reduced by 2/3 in their size and lead to the order of magnitude computing time savings for large molecules. Simultaneously, the dipole moment and polarizability data remain at almost the same level of accuracy as in the case of the PolX sets. Among a variety of possible applications in computational chemistry, the Z__m__PolX are also to be used for calculations of frequencies and intensities in the Raman spectra of large organic molecules (see Part II, this issue). © 2004 Wiley Periodicals, Inc. J Comput Chem 26: 145–153, 2005

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