Near Hartree--Fock quality GTO basis sets for the first- and third-row atoms

Journal Article · Sun Jan 15 04:00:00 EST 1989 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.456157· OSTI ID:6593561

Partridge, H

Energy-optimized, near Hartree--Fock quality GTO basis sets are reported for the first-row (Li to Ne) and third-row (K to Kr) atoms. The most accurate basis sets reported for the first row are (18s13p) sets which are within 4 ..mu..E/sub H/ of the numerical Hartree--Fock (NHF) results. For B to Ne basis sets with more than 15s functions are quadruple zeta in the valence space. For the first-row transition metal atoms the (20s12p9d) basis sets are triple zeta in the valence space and are approximately equivalent to Clementi and Roetti's accurate STO sets. Supplementing the (20s12p9d) basis sets optimized for the lowest state with the 4s/sup 2/3d/sup n/ occupation with a diffuse d function gives SCF energy separations to the 4s/sup 1/3d/sup n//sup +1/ and 3d/sup n//sup +2/ states which are within 100 ..mu..E/sub H/ of the NHF results. The most accurate basis sets for the transition metal atoms are within 30 ..mu..E/sub H/ of the NHF results. In addition, energy optimized sets are reported for He(/sup 3/P), Li(/sup 2/P), and Be(/sup 3/P).

• Research Organization: NASA Ames Research Center, Moffett Field, California 94035
• OSTI ID: 6593561
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 90:2; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

640302* -- Atomic
Molecular & Chemical Physics-- Atomic & Molecular Properties & Theory
74 ATOMIC AND MOLECULAR PHYSICS
ALKALI METALS
ALKALINE EARTH METALS
ATOMS
BERYLLIUM
D STATES
ELECTRONIC STRUCTURE
ELEMENTS
ENERGY LEVELS
FLUIDS
FUNCTIONS
GASES
HARTREE-FOCK METHOD
HELIUM
LITHIUM
METALS
NONMETALS
P STATES
RARE GASES
S STATES
SCANDIUM
SELF-CONSISTENT FIELD
TRANSITION ELEMENTS
WAVE FUNCTIONS