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A new determinant-based full configuration interaction method

โœ Scribed by P.J. Knowles; N.C. Handy

Publisher
Elsevier Science
Year
1984
Tongue
English
Weight
655 KB
Volume
111
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Sicgbahn recently presented a new direct Cl method which is applicable to the CAS SCF method. Instead of using configuration state functions as adopted by Siegbahn, we propose that Slater determinants should be used_ The approach then needs no formula tape, the oneelectron coupling coefficients being easily generated as required. The method is totally vectorised, and applies as programmed to the lowest eigenvalue of any spin and space symmetry. The timings for S&b&n's examples are approximately halved using this procedure, and in a full CI calculation involving 107942 configurations, 18 CRAY-IS CPU seconds were required per iteration. Volume 1 I 1. number 5.5 CfiEMlCAL PtfTSfCS LETTERS 9 November f 9234 Volume I 11. number 4.5 CHfXICAL PHYSKS LETTERS 9 Novcm~er ! 984

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