TY - JOUR

T1 - Contracted basis sets for electrical property calculations derived from Second-order Moller-Plesset theory atomic natural orbitals

AU - Russell, AJ

AU - Spackman, MA

PY - 2000/8

Y1 - 2000/8

N2 - 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.

AB - 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.

KW - atomic natural orbitals

KW - vibrational averaging

KW - Gaussian basis sets

KW - electric moments

KW - dipole polarizability

KW - GAUSSIAN-BASIS SETS

KW - CORRELATED MOLECULAR CALCULATIONS

KW - STATIC DIPOLE POLARIZABILITIES

KW - POLARIZED BASIS-SETS

KW - SIZED BASIS-SETS

KW - ANO BASIS-SETS

KW - WAVE-FUNCTIONS

KW - VIBRATIONAL FREQUENCIES

KW - POLYATOMIC-MOLECULES

KW - OSCILLATOR-STRENGTHS

U2 - 10.1007/s002140000149

DO - 10.1007/s002140000149

M3 - Article

VL - 104

SP - 385

EP - 391

JO - Theoretical Chemistry Accounts: theory, computation and modeling

JF - Theoretical Chemistry Accounts: theory, computation and modeling

SN - 1432-2234

IS - 5

ER -