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Computing molecular electrostatic potentials with the PRISM algorithm

✍ Scribed by Benny G. Johnson; Peter M.W. Gill; John A. Pople; Douglas J. Fox


Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
790 KB
Volume
206
Category
Article
ISSN
0009-2614

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πŸ“œ SIMILAR VOLUMES


Comment on β€œComputing molecular electros
✍ Shridhar R. Gadre; Rajendra N. Shirsat πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 189 KB

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 machin

Reply to Comment on β€œComputing molecular
✍ Benny G. Johnson; John A. Pople; Peter M.W. Gill; Douglas J. Fox πŸ“‚ Article πŸ“… 1994 πŸ› Elsevier Science 🌐 English βš– 135 KB

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

Reliability of the AM1 wavefunction to c
✍ F.J. Luque; M. Orozco πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 617 KB

The reliability of the semiempirical AM1 wavefunction for computing molecular electrostatic potentials (MEP) is examined. The differences between this procedure and the ab initio SCF MEP lie in the freezing of the inner electrons and in the origin of the first-order density matrix. The characteristi

Suitability of the PM3-derived molecular
✍ Carlos AlemΓ‘n; F.J. Luque; M. Orozco πŸ“‚ Article πŸ“… 1993 πŸ› John Wiley and Sons 🌐 English βš– 832 KB

A systematic study of the suitability of PM3-derived molecular electrostatic potentials (MEPs) is presented. Forty-six MEP minima, 81 electrostatic charges, and 17 electrostatic dipoles were determined at the PM3 level and compared with those obtained from the ab initio 6-31G\* wave function, as wel

On the use of mixed basis sets to comput
✍ M. Orozco; F.J. Luque πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 456 KB

A procedure for computing molecular electrostatic potentials (MEPs) at low computational cost is tested, Analysis of MEPs derived from SCF wavefunctions computed using STO-3G, 6-3 1G and 6-3 1 G\* basis sets reveals the marked influence of the basis set on the well depth and the location of minima.