A self-starting method for obtaining analytic potential-energy surfaces from ab initio electronic structure calculations

Journal of Physical Chemistry A

Volumn 113, Issue 5, 2009, Pages 869-877

  Agrawal, P M ^a   Malshe, M ^a   Narulkar, R ^a   Raff, L M ^b   Hagan, M ^a   Bukkapatnum, S ^b   Komanduri, R ^a  

^a Oklahoma State University   (United States)

^b OKLAHOMA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB-INITIO; AB-INITIO ELECTRONIC STRUCTURE CALCULATIONS; BOND SCISSIONS; CIS-TRANS ISOMERIZATION; CONFIGURATION SPACES; DIRECT DYNAMICS; FIRST-PRINCIPLES; FITTING ACCURACIES; LARGE SYSTEMS; NEURAL-NETWORK; POTENTIAL SURFACES; POTENTIAL-ENERGY SURFACES; REACTION DYNAMICS; SELF-STARTING; SEMI-EMPIRICAL;

ATOMS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; ISOMERIZATION; MOLECULAR DYNAMICS; MOLECULAR PHYSICS; NEURAL NETWORKS; POTENTIAL ENERGY; RATE CONSTANTS; REACTION KINETICS; WAVE FUNCTIONS;

DYNAMICS;

EID: 61749095850     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8085232     Document Type: Article

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