A water potential based on multipole moments trained by machine learning - Reducing maximum energy errors

Canadian Journal of Chemistry

Volumn 88, Issue 11, 2010, Pages 1104-1111

  Hawe, Glenn I ^a   Popelier, Paul L A ^a  

^a NONE

Author keywords

Atoms in molecules; Force field; Kriging; Machine learning; Polarization; Quantum chemical topology (QCT); Water dimer

Indexed keywords

ATOMS IN MOLECULES; FORCE FIELDS; KRIGING; MACHINE-LEARNING; QUANTUM CHEMICAL TOPOLOGY; WATER DIMER;

ERRORS; INTERPOLATION; LEARNING SYSTEMS; MOLECULES; POLARIZATION; QUANTUM CHEMISTRY; TOPOLOGY;

ATOMS;

EID: 78149451831     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V10-075     Document Type: Article

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