OPTIMIZED GAUSSIAN-BASIS SETS FOR USE WITH RELATIVISTIC EFFECTIVE (CORE) POTENTIALS - K, CA, GA-KR

Citation
Jp. Blaudeau et La. Curtiss, OPTIMIZED GAUSSIAN-BASIS SETS FOR USE WITH RELATIVISTIC EFFECTIVE (CORE) POTENTIALS - K, CA, GA-KR, International journal of quantum chemistry, 61(6), 1997, pp. 943-952
Citations number
64
Categorie Soggetti
Chemistry Physical
ISSN journal
00207608
Volume
61
Issue
6
Year of publication
1997
Pages
943 - 952
Database
ISI
SICI code
0020-7608(1997)61:6<943:OGSFUW>2.0.ZU;2-K
Abstract
Correlation-consistent valence basis sets were developed for the third -row main block elements (K, Ca, Ga-Kr) for use with relativistic effe ctive core potentials. These basis sets are somewhat larger than doubl e-zeta in size, with polarization functions, and are balanced for use in both Hartree-Fock and correlation calculations. Spin-orbit splittin gs for atoms and molecules are calculated and compared to experiment. These calculations use the approximate spin-orbit operator from the re lativistic effective core potentials. The use of these results in the calculation of accurate thermochemical data is discussed. (C) 1997 Joh n Wiley & Sons, Inc.