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Continuous surface charge polarizable continuum models of solvation. I. General formalism
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10.1063/1.3359469
/content/aip/journal/jcp/132/11/10.1063/1.3359469
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/11/10.1063/1.3359469

Figures

Image of FIG. 1.
FIG. 1.

Energy profiles for the optimization of Crambin using the Amber force field with “QEq” atomic charges. Both the gas phase and the C-PCM optimizations are shown using analytic force constants at the initial geometry. See text for details.

Image of FIG. 2.
FIG. 2.

Relative energy profiles, both in gas phase and in solution using PCM, and number of surface elements, for a distorsion of the geometry of along the lowest frequency normal mode. See text for details.

Tables

Generic image for table
Table I.

Average elapsed time in minutes for one optimization step for at the B3LYP/6-31G(d) level. See text for details.

Generic image for table
Table II.

Elapsed time in minutes for the calculation of IR, VCD, and frequency-dependent Raman and ROA spectra of at the B3LYP/6-31G(d) level. See text for details.

Generic image for table
Table III.

Elapsed time in hours for the calculation of IR, Raman, and VCD spectra of at the B3LYP/6-31G(d) level. See text for details.

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/content/aip/journal/jcp/132/11/10.1063/1.3359469
2010-03-17
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Continuous surface charge polarizable continuum models of solvation. I. General formalism
http://aip.metastore.ingenta.com/content/aip/journal/jcp/132/11/10.1063/1.3359469
10.1063/1.3359469
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