Published 1975 | Version v1
Journal article Metadata-only

Optimal even-tempered Gaussian atomic orbital bases: first-row atoms

Creators

  • 1. National Aeronautics and Space Administration, Hampton, VA

Description

Atomic Hartree--Fock self-consistent-field energy-optimized even-tempered Gaussian bases are obtained for hydrogen, helium and all first-row atoms in their ground states. In comparison with Huzinaga-type bases the present energies are found to form somewhat weaker upper bounds. The utilization of the even-tempered Gaussian atomic orbital bases in molecular calculations is discussed with regard to their special capabilities

Additional details

Publishing Information

Journal Title
Int. J. Quant. Chem., Symp.
Journal Issue
no.9
Series
Int. J. Quant. Chem., Symp.

Conference

Title
Proceedings of the international symposium on atomic, molecular, and solid-state theory and quantum statistics.
Dates
19 Jan 1975.
Place
Sanibel Island, FL, USA.

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
7249808
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ATOMIC MODELS; BERYLLIUM; BORON; CARBON; FLUORINE; GROUND STATES; HARTREE-FOCK METHOD; HELIUM; HYDROGEN; LITHIUM; NEON; NITROGEN; OXYGEN
Descriptors DEC
ALKALI METALS; ALKALINE EARTH METALS; ELEMENTS; ENERGY LEVELS; HALOGENS; MATHEMATICAL MODELS; METALS; NONMETALS; RARE GASES; SEMIMETALS