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
Computing molecular electrostatic potentials with the PRISM algorithm
β 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
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
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
It is shown that b-oth CH3 and CH2 groups can give rise to nqative electrostatic potentials Several examples axe presented and discussed, including both molecules which do and which do not show these effects
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
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.