Interaction energy calculation system, method, and program
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United States of America Patent
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Feb 23, 2021
Grant Date -
Dec 18, 2014
app pub date -
Aug 6, 2012
filing date -
Nov 9, 2011
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Abstract
A system computes the interaction energy between a plurality of fragments in a calculation object substance according to the fragment molecular orbital method. The energy of each fragment, the two-body interaction energy of each dimer including two fragments, and the three-body interaction energy of each trimer including three fragments are calculated. The two-body interaction energy of each dimer is corrected by adding, to the two-body interaction energy of the dimer, the contribution of the dimer in the three-body interaction energy of the trimer that includes the dimer.
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