Published January 1, 1976 | Version v1
Journal article

Spline bases for atomic calculations

  • 1. Argonne National Laboratory, Argonne, Illinois 60439

Description

The use of spline bases has been proposed for ab initio electronic structure calculations. They offer the apparent advantage that no nonlinear parmameters occur, so that exponent optimization is unnecessary, and the number of two-electron integrals in SCF calculations increases only as n2 rather than n4 where n is the number of basis functions. The results of test calculations on the helium atom are reported in this note. Analysis of the computer time required to achieve accuracy comparable to other methods indicates that spline bases are not suitable for SCF calculations

Additional details

Identifiers

Publishing Information

Journal Title
The Journal of Chemical Physics
Journal Volume
64
Journal Issue
1
Series
J. Chem. Phys.
Journal Page Range
432-433
ISSN
0021-9606

INIS

Country of Publication
United States
Country of Input or Organization
United States
INIS RN
7249700
Subject category
S74: ATOMIC AND MOLECULAR PHYSICS;
Descriptors DEI
ATOMIC MODELS; COMPUTER CALCULATIONS; ELECTRONIC STRUCTURE; HELIUM; ITERATIVE METHODS
Descriptors DEC
ELEMENTS; MATHEMATICAL MODELS; NONMETALS; RARE GASES

Optional Information

Notes
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