Improved solutions to the one-center McMurchie—Davidson tree search problem

✍ Scribed by Gerardo Cisneros

• Publisher: John Wiley and Sons
• Year: 1993
• Tongue: English
• Weight: 264 KB
• Volume: 14
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.540140409

✦ Synopsis

We present an improvement to Johnson, Gill, and Pople's results for reducing the cost of using the McMurchie-Davidson RNLM recurrence relation for one-center integrals. Recursive replacement of singly referenced and single-term auxiliary integrals results in floating point operation (nor) savings of up to 11% and explicit auxiliary integral calculation reductions of up to 76% with respect to the full list and up to 46% with respect to FLOP-reduced lists with no replacement. The programs are written in the string-manipulation language Convert; one of the programs automatically generates a FORTRAN subroutine given an integral list. 0 1993 by John Wiley & Sons, Inc.