ISSN:
1432-2234
Keywords:
Key words: Atomic natural orbitals
;
Vibrational averaging
;
Gaussian basis sets
;
Electric moments
;
Dipole polarizability
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Using established methods based on correlated atomic natural orbitals (ANOs), sets of contracted polarization functions are derived for use in calculations of atomic and molecular electrical properties (especially electric moments, dipole polarizabilities and related property hypersurfaces). Through test calculations on Ne, Ar, NH3 and CO2, these polarization functions are shown to reproduce the accuracy of larger basis sets, to incorporate dynamical electron correlation effects and are economical to use in conjunction with sophisticated electron-correlation treatments. We also show how triple-zeta polarized ANO and double-zeta polarized ANO basis sets are constructed from these contracted polarization functions for use in the calculation of reliable zero-point vibrational averages of electrical properties.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140000149
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