Computing molecular electrostatic potentials with the PRISM algorithm
نویسندگان
چکیده
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 ofthe algorithm in the electrostatic case are discuksed. On a range of machines, CPU timings of the PRISM electrostatic properties program, which is included in the GAUSSIAN 92 quantum chemistry package, rcvcal a dramatic performance incnasc (in some casts more than two orders of magnitude) over other commonly used electrostatic programs (GAUSSIAN 90, GAMES& MOPAC ESP, CHELPG). In addition, timings are reported for a particularly large electrostatic potential evaluation job on the six base-pair oligonucleotide CI’CGAG (%&sN~G6sPt8).
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