Linear-scaling generation of potential energy surfaces using a double incremental expansion

Journal of Chemical Physics

Volumn 145, Issue 6, 2016, Pages

  König, Carolin ^a,b   Christiansen, Ove ^a  

^a AARHUS UNIVERSITY   (Denmark)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DEGREES OF FREEDOM (MECHANICS); LINEAR TRANSFORMATIONS; MATHEMATICAL TRANSFORMATIONS; MOLECULAR PHYSICS; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; WAVE FUNCTIONS;

ELECTRONIC ENERGIES; FAST CONVERGENCE; INCREMENTAL APPROACH; INCREMENTAL EVALUATION; MANY-BODY APPROACH; SINGLE-POINT CALCULATIONS; VIBRATIONAL DEGREES OF FREEDOM; VIBRATIONAL WAVE FUNCTIONS;

POTENTIAL ENERGY;

EID: 84982156270     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4960189     Document Type: Article

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