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A variational formulation of the polarizable continuum model
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10.1063/1.3454683
/content/aip/journal/jcp/133/1/10.1063/1.3454683
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/1/10.1063/1.3454683
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Tables

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Table I.

Comparison between standard and variational PCM calculations in water : energies (millihartree), number of steps for the optimization , total number of matrix-vector products , and elapsed time (s). The calculations were performed on one six-core CPU AMD Opteron 8435. , , -nitroaniline.

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Table II.

Comparison between standard and variational PCM calculations in dichloromethane : energies (millihartree), number of steps for the optimization , total number of matrix-vector products , and elapsed time (s). The calculations were performed on one six-core CPU AMD Opteron 8435. , -nitroaniline.

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Table III.

Comparison between standard and variational PCM calculations in cyclohexane : energies (millihartree), number of steps for the optimization , total number of matrix-vector products , and elapsed time (s). The calculations were performed on one six-core CPU AMD Opteron 8435. , -nitroaniline.

Generic image for table
Table IV.

Comparison between standard and variational PCM calculations in water : energies (millihartree), number of steps for the optimization , total number of matrix-vector products , and elapsed time (h). The calculations were performed on one six-core CPU AMD Opteron 8435.

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/content/aip/journal/jcp/133/1/10.1063/1.3454683
2010-07-07
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: A variational formulation of the polarizable continuum model
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/1/10.1063/1.3454683
10.1063/1.3454683
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