Universal Gaussian basis set for accurate [ital ab] [ital initio] /P [ital relat] [ital ivistic] D[ital irac]-[ital Fock] [ital calculations]

Journal Article · Fri Jan 01 04:00:00 EST 1993 · Physical Review A; (United States)

DOI:https://doi.org/10.1103/PhysRevA.47.143· OSTI ID:6830904

Malli, G L; Da Silva, A B.F. ^[1]; Ishikawa, Y ^[2]

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1. Department of Chemistry, Simon Fraser University, Burnaby, British Columbia, V5A 1S6 (Canada)
2. Department of Chemistry and The Chemical Physics Program, University of Puerto Rico, P.O. Box 23346 UPR Station, San Juan, Puerto Rico 00931-3346 (United States)

A universal Gaussian basis set is developed for accurate [ital ab] [ital initio] relativistic Dirac-Fock calculations on atoms and molecules. The Dirac-Fock energies computed by using this single set of the universal Gaussian basis for the atoms, He ([ital Z]=2) through No ([ital Z]=102), are in excellent agreement with the corresponding numerical finite-difference Dirac-Fock method. The total Dirac-Fock energies for lighter atoms agree with the corresponding numerical limit to a part in 10[sup 9] and for heavier systems to a part in 10[sup 8]. The total energy for the heaviest system, No ([ital Z]=102), calculated with our universal Gaussian basis set differs from the corresponding numerical limit by only 4 mhartrees.

• OSTI ID: 6830904
• Journal Information: Physical Review A; (United States), Journal Name: Physical Review A; (United States) Vol. 47:1; ISSN 1050-2947; ISSN PLRAAN
• Country of Publication: United States
• Language: English

Related Subjects

664100* -- Theory of Electronic Structure of Atoms & Molecules-- (1992-)
74 ATOMIC AND MOLECULAR PHYSICS
ACCURACY
ATOMS
CALCULATION METHODS
ELECTRONIC STRUCTURE
ENERGY LEVELS
ENERGY RANGE
FUNCTIONS
GAUSS FUNCTION
MOLECULES
RELATIVISTIC RANGE