Contracted basis sets for electrical property calculations derived from Second-order Moller-Plesset theory atomic natural orbitals

AJ Russell, MA Spackman

Research output: Contribution to journalArticle

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 propel,ty 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.

Original languageEnglish
Pages (from-to)385-391
Number of pages7
JournalTheoretical Chemistry Accounts
Volume104
Issue number5
DOIs
Publication statusPublished - Aug 2000
Externally publishedYes

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