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New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations

✍ Scribed by Hans Lischka; Ron Shepard; Franklin B. Brown; Isaiah Shavitt

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
561 KB
Volume
20
Category
Article
ISSN
0020-7608

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πŸ“œ SIMILAR VOLUMES

Implementation of a general multireferen
Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach
✍ Axel Koslowski; Michael E. Beck; Walter Thiel πŸ“‚ Article πŸ“… 2003 πŸ› John Wiley and Sons 🌐 English βš– 156 KB

## Abstract The graphical unitary group approach has been applied in an efficient implementation of a general multireference configuration interaction (MRCI) method for use with small active molecular orbital spaces in a semiempirical framework. Gradients can be computed analytically for molecular