Improved CI formula evaluation: Elimination of the phase determination at the determinant level for arbitrarily coupled CSFs

✍ Scribed by Charles W. Bauschlicher Jr.; Byron H. Lengsfield III

• Book ID: 104580260
• Publisher: John Wiley and Sons
• Year: 1981
• Tongue: English
• Weight: 341 KB
• Volume: 19
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560190416

✦ Synopsis

Abstract

The amount of work needed to evaluate the matrix elements in a configuration interaction calculation can be very large. This is especially true if the phase associated with bringing determinants into maximum coincidence is evaluated at the determinant level. A method is presented which allows the phase to be determined at the occupation level for arbitrarily coupled configuration state functions.