Efficient anharmonic vibrational spectroscopy for large molecules using local-mode coordinates

Journal of Chemical Physics

Volumn 141, Issue 10, 2014, Pages

  Cheng, Xiaolu ^a   Steele, Ryan P ^a  

^a UNIVERSITY OF UTAH   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATION THEORY; COUPLINGS; ELECTRONIC STRUCTURE; MOLECULAR ORBITALS; MOLECULES;

AB INITIO SIMULATIONS; COMPUTATIONAL APPROACH; EFFICIENT SIMULATION; ELECTRONIC STRUCTURE THEORY; EXPERIMENTAL SPECTRA; LOCALIZED MOLECULAR ORBITALS; REFERENCE COORDINATES; SELF-CONSISTENT FIELD METHOD;

COMPUTATIONAL EFFICIENCY;

EID: 84922510433     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4894507     Document Type: Article

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