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Benkova Z, Sadlej AJ, Oakes RE, et al. Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation. J Comput Chem. 2005;26(2):145-53doi: 10.1002/jcc.20149.
Benkova, Z., Sadlej, A. J., Oakes, R. E., & Bell, S. E. (2005). Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation. Journal of computational chemistry, 26(2), 145-53. https://doi.org/10.1002/jcc.20149
Benkova, Zuzana, et al. "Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation." Journal of computational chemistry vol. 26,2 (2005): 145-53. doi: https://doi.org/10.1002/jcc.20149
Benkova Z, Sadlej AJ, Oakes RE, Bell SE. Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation. J Comput Chem. 2005 Jan 30;26(2):145-53. doi: 10.1002/jcc.20149. PMID: 15584074.
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J Comput Chem. 2005 Jan 30;26(2):145-53. doi: 10.1002/jcc.20149.

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

Journal of computational chemistry

Zuzana Benkova, Andrzej J Sadlej, Roma E Oakes, Steven E J Bell

Affiliations

  1. Department of Quantum Chemistry, Institute of Chemistry, Nicolaus Copernicus University, 7, Gagarin St., PL-87 100 Toru?, Poland.

PMID: 15584074 DOI: 10.1002/jcc.20149

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 [3s1p] for H and [4s3p1d] 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 ZmPol sets. In comparison with earlier, medium-size polarized basis sets (PolX), these new ZmPol 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 ZmPolX 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.

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