Computing molecular electrostatic potentials with the PRISM algorithm
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چکیده
منابع مشابه
Computing molecular electrostatic potentials with the PRISM algorithm
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 ch...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 1993
ISSN: 0009-2614
DOI: 10.1016/0009-2614(93)85547-2