Interpolating moving least-squares methods for fitting potential energy surfaces: Using classical trajectories to explore configuration space

Journal of Chemical Physics

Volumn 130, Issue 14, 2009, Pages

  Dawes, Richard ^a   Passalacqua, Alessio ^a   Wagner, Albert F ^b   Sewell, Thomas D ^a   Minkoff, Michael ^b   Thompson, Donald L ^a  

^a UNIVERSITY OF MISSOURI   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; CLASSICAL TRAJECTORIES; CONFIGURATION SPACES; DIRECT DYNAMICS; ELECTRONIC STRUCTURE CALCULATIONS; FITTING ERRORS; FIXED ENERGIES; ILLUSTRATIVE EXAMPLES; INITIAL CONDITIONS; MOVING LEAST-SQUARES; NITROUS ACIDS; ON THE FLIES; OTHER APPLICATIONS; TIGHT TOLERANCES;

COMPUTATIONAL FLUID DYNAMICS; DYNAMICS; ELECTRON TRANSITIONS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; INORGANIC ACIDS; ISOMERIZATION; ISOMERS; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; RATE CONSTANTS; SURFACE PHENOMENA; WAVE FUNCTIONS;

TRAJECTORIES;

EID: 65249161701     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3111261     Document Type: Article

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