Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties |
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Authors: | Andrzej J Sadlej |
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Institution: | (1) Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00 Lund, Sweden |
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Abstract: | Summary The basis set polarization approach is employed for the generation of medium-size polarized GTO/CGTO basis sets for calculations of molecular dipole moments and polarizabilities. The excellent performance of the 13.10.4/7.5.2] GTO/CGTO polarized basis sets derived for Si through Cl is illustrated by the atomic polarizability results and SCF and MBPT data for dipole moments and polarizabilities of the second-row atom hydrides. The possible applications of the electric-property oriented polarized basis sets are discussed. The basis set data for Si through Cl are those for H and C through F append the paper. |
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Keywords: | Polarized basis sets Molecular electric properties Dipole moments and polarizabilities of the second-row hydrides Basis set polarization approach |
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