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Improving performance of polarizable continuum model for study of large molecules in solution

✍ Scribed by Rega, Nadia; Cossi, Maurizio; Barone, Vincenzo

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
275 KB
Volume
20
Category
Article
ISSN
0192-8651

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✦ Synopsis

We present a new implementation of the polarizable continuum Ž . model PCM that significantly improves its performance, especially for large solutes. This approach avoids the separation between electronic and nuclear sources in the calculation of the solvation charges, allowing the extension of w Ž . Ž . iterative procedures to all the PCM versions dielectric D , conductor C , and Ž .x integral equation formalism IEF , so that the best method andror algorithm can be selected, depending on the system at hand. In particular, the new balanced two-term iterative procedure with total charges avoids any nonlinear computational step and memory occupation. Furthermore, it also shows a good convergence for the C-PCM and IEF-PCM versions, which were quite problematic for the conventional separate charges approach. Also, first and second analytical derivatives are available in this context for Hartree᎐Fock and Kohn᎐Sham models. A number of examples are analyzed; they show that the new algorithms couple fully satisfactory numerical accuracy with remarkable computational efficiency.

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