COMPUTING MOLECULAR ELECTROSTATIC POTENTIALS WITH THE PRISM ALGORITHM

The PRISM integral algorithm has been applied to the computation of th e ab initio molecular electrostatic potential and its derivatives. Imp lementational details which are relevant to the additional efficiency of the algorithm in the electrostatic case are discussed. On a range o f machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum chemistry package, revea l a dramatic performance increase (in some cases more than two orders of magnitude) over other commonly used electrostatic programs (GAUSSIA N 90, GAMESS, MOPAC ESP, CHELPG). In addition, timings are reported fo r a particularly large electrostatic potential evaluation job on the s ix base-pair oligonucleotide CTCGAG (C116H138N46O68P1010-).