DFT energy derivatives and their renormalization in molecular vibrations

International Journal of Quantum Chemistry

Volumn 101, Issue 6, 2005, Pages 703-713

  Ordon, Piotr ^a,b   Komorowski, Ludwik ^a  

^a WROCLAW UNIVERSITY OF TECHNOLOGY   (Poland)

^b WROC AW UNIVERSITY OF ENVIRONMENTAL AND LIFE SCIENCES   (Poland)

Author keywords

Chemical potential; Dft energy derivatives; Electronic vibrational coupling; Hardness; Softness

Indexed keywords

APPROXIMATION THEORY; ELECTROSTATICS; HARDNESS; METALLIZING; PROBABILITY DENSITY FUNCTION; STIFFNESS; TENSORS;

CHEMICAL POTENTIAL; ELECTRONIC-VIBRATIONAL COUPLINGS; ENERGY DERIVATIVES; SOFTNESS;

MOLECULAR VIBRATIONS;

EID: 13844280425     PISSN: 00207608     EISSN: None     Source Type: Journal    
DOI: 10.1002/qua.20327     Document Type: Conference Paper

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