Efficient Evaluation of Molecular Electrostatic Potential in Large Systems

Round 1

Reviewer 1 Report

  A number of areas of computational chemistry have become dependent upon analysis of the electrostatic potential that surrounds a given molecular entity.  While the computation of this property is relatively modest in terms of computer resources for small molecules, it is understood that an efficient means for its computation will be worthwhile in examining larger systems, of interest in biology or crystal structures.  The present paper communicates such a method.  The authors present their formulation in good detail, sufficient that one would be able to write the appropriate programs.  There is some testing carried out here as well to show both its accuracy and its efficiency.  The paper is nicely organized, allowing a reader to easily find the portion of interest along the way.  This manuscript represents a significant step in computational chemistry so can be recommended for publication.  There are just a few minor issues which might improve its digestibility and usefulness.

    Table 1 is a bit difficult to understand, defining some complicated parameters.  For example, the measures of accuracy seem to rise with n, and then decline, only to rise once again.  Perhaps a simpler comparison of the calculated potentials with those extracted from current procedures might be worthwhile.

   Another measure of the accuracy of this approach might involve widely used properties.  Specifically, many consider their potential in terms of the position and magnitude of certain points.  These points are the extrema on a given isodensity surface, most commonly for a density of 0.001 au.  Comparison of the placement and magnitudes of such extrema with their analogues on the standard potential would represent another good test of this approach.

Author Response

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Reviewer 2 Report

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Reviewer 3 Report

This paper addresses the computation of the electrostatic potential in molecules by means of an efficient two-step algorithm that saves computational time when compared with standard procedures. It is clearly written and organized leaving less relevant equations to the supplementary file in order to make the text easier to read. Some acronyms not defined the first time they appear in the text (LCAO, DAM, ...) are collected in the list of abbreviations at the end of the article. Overall, the scientific quality of the paper is high enough to deserve publication in Computation as it is.

Author Response

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