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New approach to the rapid semiempirical calculation of molecular electrostatic potentials based on the am1 wave function: Comparison with ab initio hf/6-31g* results by George P. Ford; Bingze Wang is a Chemistry article available to read on EtoBox.
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A new approach to the computation of molecular electrostatic potentials based on the AM1 wave function is described. In contrast to the prevailing philosophy, but consistent with the underlying NDDO approximation, no deorthogonalization of the wave function is carried out. The integrals required for the computation of the electronic contributions to the molecular electrostatic potential are evaluated in a manner similar to that of the AM1 core-electron attraction integrals, while the nuclear contributions are computed using a new semiempirical function-Z,(t?t?,sPsP)[ 1 + exp[ -wA(RAj -SA)]]-where the atomic parameters wA and 8, are obtained by calibration against the results of ab initio HF/6-31G\* calculations. Isopotential contour maps for guanine and cytosine obtained with the new method are qualitatively almost indistinguishable from their HF/ 6-31G\* counterparts, while quantitative comparisons for the minima for a wide range of molecules are reproduced with an rms error of 5.2 kcal mol-'. The locations of the "lone-pair" minima for a wide range of heterosubstituted organic molecules generally fall within 0.02 A of the corresponding HF/6-31G\* minima while those in the .rr-reg
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It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- George P. Ford; Bingze Wang
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); John Wiley & Sons Inc.; Wiley (ISSN 0192-8651)
- Published
- 1993
- Language
- EN
- Field
- Chemistry (Physical Sciences)