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Application of the Self-Consistent Field Approximation to the Calculation of the Bulk Modulus of Regular Face-Centered Crystals

✍ Scribed by J. Smela


Publisher
John Wiley and Sons
Year
1985
Tongue
English
Weight
217 KB
Volume
127
Category
Article
ISSN
0370-1972

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The optimized ellisoidal cavity and its
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## Abstract An optimized ellipsoidal cavity has been defined for use in self‐consistent reaction field (SCRF) calculations for the incorporation of aqueous medium effects. The location, size, and orientation of the cavity is obtained by minimizing the average interaction between the solute and a si