Optimized gaussian basis sets for use with relativistic effective (core) potentials: K, Ca, Ga-Kr

Journal Article · Thu Feb 20 00:00:00 EST 1997 · International Journal of Quantum Chemistry

DOI:https://doi.org/10.1002/(SICI)1097-461X(1997)61:6<943::AID-QUA7>3.3.CO;2-4· OSTI ID:554979

Blaudeau, J P; Curtiss, L A ^[1]

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1. Argonne National Lab., IL (United States)

correlation-consistent valence basis sets were developed for the third-row main block elements (K, Ca, Ga-Kr) for use with relativistic effective core potentials. These basis sets are somewhat larger than double-zeta in size, with polarization functions, and are balanced for use in both Hartree-Fock and correlation calculations. Spin-orbit splittings for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin-orbit operator from the relativistic effective core potentials. The use of these results in the calculations of accurate thermochemical data is discussed. 59 refs.

• Research Organization: Argonne National Lab. (ANL), Argonne, IL (United States)
• DOE Contract Number: W-31-109-ENG-38
• OSTI ID: 554979
• Journal Information: International Journal of Quantum Chemistry, Vol. 61, Issue 6; Other Information: PBD: 20 Feb 1997
• Country of Publication: United States
• Language: English

Related Subjects

66 PHYSICS
POTASSIUM
ELECTRONIC STRUCTURE
CALCIUM
GALLIUM
GERMANIUM
ARSENIC
SELENIUM
BROMINE
KRYPTON
POTENTIALS
VALENCE