Published January 1, 1976
| Version v1
Journal article
Spline bases for atomic calculations
Creators
- 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
- DOI
- 10.1063/1.431942;
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
- Updated automatically by Metadata and Full-Text Enrichment Agent