Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Molecular Physics

Volumn 113, Issue 13-14, 2015, Pages 1823-1833

  Majumder, Moumita ^a   Hegger, Samuel E ^a   Dawes, Richard ^a   Manzhos, Sergei ^b   Wang, Xiao Gang ^c   Tucker, Carrington ^c   Li, Jun ^d   Guo, Hua ^d  

^a MISSOURI UNIVERSITY OF SCIENCE AND TECHNOLOGY   (United States)

^b NATIONAL UNIVERSITY OF SINGAPORE   (Singapore)

^c QUEEN S UNIVERSITY   (Canada)

^d UNIVERSITY OF NEW MEXICO   (United States)

Author keywords

methane; moving least squares; neural network; permutation invariant; potential energy surface; spectroscopy

Indexed keywords

CALCULATIONS; ELECTRONIC STRUCTURE; ITERATIVE METHODS; METHANE; MOLECULAR PHYSICS; NEURAL NETWORKS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; SPECTROSCOPY;

DISSOCIATION CHANNELS; EQUILIBRIUM GEOMETRIES; INTERPOLATING MOVING LEAST SQUARES; INVARIANT POLYNOMIALS; MOVING LEAST SQUARES; PERMUTATION INVARIANT; ROOT MEAN SQUARE DEVIATIONS; VIBRATIONAL CALCULATIONS;

LEAST SQUARES APPROXIMATIONS;

EID: 84937729741     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2015.1015642     Document Type: Article

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