Configuration space partitioning and matrix buildup scaling for the vibrational configuration interaction method

Journal of Computational Chemistry

Volumn 34, Issue 1, 2013, Pages 27-37

  Samsonyuk, Andriy ^a   Scheurer, Christoph ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

anharmonic vibrations; matrix buildup scaling; system bath approximation; vibrational configuration interaction

Indexed keywords

ANHARMONIC; ANHARMONIC VIBRATIONS; COMPUTATIONAL EFFORT; CONFIGURATION SPACE; INFRARED SPECTRUM; SCALING BEHAVIOR; SELECTION SCHEME; SYSTEM BATH APPROXIMATION; SYSTEM SIZE; THRESHOLDING; VIBRATIONAL CONFIGURATION-INTERACTION; VIBRATIONAL ENERGIES; VIBRATIONAL STATE;

PARTITIONS (BUILDING);

WAVE FUNCTIONS;

ORGANIC COMPOUND;

ARTICLE; CHEMISTRY; QUANTUM THEORY; VIBRATION;

ORGANIC CHEMICALS; QUANTUM THEORY; VIBRATION;

EID: 84870061998     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.23101     Document Type: Article

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