Computing molecular electrostatic potentials with the PRISM algorithm

Abstract

The PRISM integral algorithm has been applied to the computation of the ab initio molecular electrostatic potential and its derivatives. Implementational details which are relevant to the additional efficiency of the algorithm in the electrostatic case are discussed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum chemistry package, reveal a dramatic performance increase (in some cases more than two orders of magnitude) over other commonly used electrostatic programs (GAUSSIAN 90, GAMESS, MOPAC ESP, CHELPG). In addition, timings are reported for a particularly large electrostatic potential evaluation job on the six base-pair oligonucleotide CTCGAG (C 116H 138N 46O 68P 10 10−.