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Journal of Computational Chemistry

Volumn 36, Issue 29, 2015, Pages 2200-2207

The PyPES library of high quality semi-global potential energy surfaces

(2) Sibaev, Marat a Crittenden, Deborah L a

a UNIVERSITY OF CANTERBURY (New Zealand)

Author keywords

analytic potential energy surface; Cartesian derivatives; coordinate transformation; force field; internal coordinates; normal mode

Indexed keywords

MOLECULAR PHYSICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; TAYLOR SERIES;

CARTESIANS; CO-ORDINATE TRANSFORMATION; FORCE FIELDS; INTERNAL COORDINATES; NORMAL MODES;

POTENTIAL ENERGY;

EID: 84942518369 PISSN: 01928651 EISSN: 1096987X Source Type: Journal
DOI: 10.1002/jcc.24192 Document Type: Article

Times cited : (22)

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