This Reply clarifies the similarities and differences between our work and that of Gadre et al. in computing ab initio molecular electrostatic potentials. The principal advance described by us was to cast the PRISM algorithm for two-electron repulsion integrals in a form suitable for the calculation
Comment on “Computing molecular electrostatic potentials with the PRISM algorithm”
✍ Scribed by Shridhar R. Gadre; Rajendra N. Shirsat
- Publisher
- Elsevier Science
- Year
- 1994
- Tongue
- English
- Weight
- 189 KB
- Volume
- 218
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
A recent Letter by Johnson, Gill, Pople and Fox discussing the computation of the molecular electrostatic potential over a set of points is similar to our earlier studies. A detailed comparison of the two approaches is presented. An extension of our earlier work for the PC/AT and 12%node MIMD machines is reported.
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