Published March 1979
| Version v1
Journal article
Spin-adapted vector method: An alternative to the conventional configuration interaction approach
Creators
- 1. Chemistry and Materials Science Department, Lawrence Livermore Laboratory, Livermore, California 94550
Description
A number of refinements have been incorporated in the vector method. The refinements include utilization of spin-adapted configurations, partitioning the steps in the calculation, and determining the connection of this spin-adapted vector method and standard configuration interaction techniques. To this end, the spin-adapted vector method can be used to generate an integral inverted formula tape commonly used by standard configuration interaction. Sample calculations on LiH are used to compare standard CI and the spin-adapted vector method
Additional details
Publishing Information
- Journal Title
- J. Comput. Phys.
- Journal Volume
- 30
- Journal Issue
- 3
- Series
- J. Comput. Phys.
- Journal Page Range
- 324-332
- ISSN
- 0021-9991
INIS
- Country of Publication
- United States
- Country of Input or Organization
- United States
- INIS RN
- 10485405
- Subject category
- S74: ATOMIC AND MOLECULAR PHYSICS; S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
- Descriptors DEI
- CONFIGURATION INTERACTION; EIGENVALUES; EIGENVECTORS; HAMILTONIANS; LITHIUM HYDRIDES; MATRIX ELEMENTS; S CODES; SLATER METHOD; SPIN; WAVE FUNCTIONS
- Descriptors DEC
- ALKALI METAL COMPOUNDS; ANGULAR MOMENTUM; COMPUTER CODES; FUNCTIONS; HYDRIDES; HYDROGEN COMPOUNDS; LITHIUM COMPOUNDS; MATHEMATICAL OPERATORS; PARTICLE PROPERTIES; QUANTUM OPERATORS