Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface

Journal of Physical Chemistry A

Volumn 119, Issue 47, 2015, Pages 11632-11640

  Wang, Xiaohong ^a   Carter, Stuart ^a   Bowman, Joel M ^a  

^a EMORY UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; LEAST SQUARES APPROXIMATIONS; MOLECULAR PHYSICS; NITROGEN OXIDES; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; VIBRATIONS (MECHANICAL);

AB INITIO POTENTIAL ENERGY SURFACE; CONFIGURATION INTERACTIONS; DIFFUSION MONTE CARLO CALCULATIONS; EFFICIENT IMPLEMENTATION; PERMUTATIONALLY INVARIANT; SELF-CONSISTENT FIELD; VIBRATIONAL CALCULATIONS; VIBRATIONAL DEGREES OF FREEDOM;

CALCULATIONS;

EID: 84948703015     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/acs.jpca.5b09816     Document Type: Article

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