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