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Improved solutions to the one‐center McMurchie—Davidson tree search problem
Author(s) -
Cisneros Gerardo
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140409
Subject(s) - subroutine , fortran , center (category theory) , computer science , relation (database) , string (physics) , point (geometry) , tree (set theory) , term (time) , programming language , arithmetic , mathematics , combinatorics , geometry , database , physics , chemistry , quantum mechanics , mathematical physics , crystallography
We present an improvement to Johnson, Gill, and Pople's results for reducing the cost of using the McMurchie–Davidson R NLM recurrence relation for one‐center integrals. Recursive replacement of singly referenced and single‐term auxiliary integrals results in floating point operation ( FLOP ) 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. © 1993 John Wiley & Sons, Inc.