✦ LIBER ✦
Reducing I/O costs for the eigenvalue procedure in large-scale configuration interaction calculations
✍ Scribed by Ron Shepard; Isaiah Shavitt; Hans Lischka
- Publisher
- John Wiley and Sons
- Year
- 2002
- Tongue
- English
- Weight
- 78 KB
- Volume
- 23
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
Several aspects of the matrix diagonalization method used for CI calculations in the COLUMBUS Program System are discussed, including a linear basis‐contraction algorithm and the use of a nonorthogonal expansion basis. Both of these features significantly reduce the I/O requirements during the iterations. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1121–1125, 2002