Interaction energy calculation system, method, and program
US10928385B2 · kind B2 · utility
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Key dates
| Filing date | Aug 6, 2012 |
| Grant date | Feb 23, 2021 |
| Priority date | — |
| Expiry date | Jun 26, 2035 |
Classification
- Technology area (CPC G)Physics
- CPC primaryG01N2500/20
- WIPO fieldMeasurement
- WIPO sectorInstruments
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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