Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 106, Issue 15, Pages 3140-3148Publisher
JOHN WILEY & SONS INC
DOI: 10.1002/qua.21129
Keywords
polarizability; effective core potential; basis sets
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initial investigations have demonstrated that an augmented ECP basis set can be used to calculate valence electronic properties with deviations of less than 1% from all-electron basis sets. Past work has largely focused on molecules with relatively light atoms (Z < 18) examined with time-dependent Hartree-Fock (TDHF) theory. In this work, the dipole moment and polarizability of a number of well-studied molecules are examined with HF, MP2, CCSD, and CCSD(T) correlated wave functions. Additionally, systems not as thoroughly studied due to the difficulty of all-electron calculations when Z = 50-85 are included. The SBK ECP basis set, augmented with optimized valence functions, performs well across a broad range of methods, less than 3% different from all electron relativistic and correlated wave functions. Orders of magnitude time savings (10(1)-10(4)) are exchanged for a minimal difference from all-electron basis sets. (c) 2006 Wiley Periodicals, Inc.
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