Pairwise spin-contamination correction method and DFT study of MnH and H2 dissociation curves

Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)

Volumn 5545 LNCS, Issue PART 2, 2009, Pages 141-150

  Goel, Satyender ^a   Masunov, Artëm E ^a  

^a UNIVERSITY OF CENTRAL FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING; BOND DISSOCIATION; BROKEN SYMMETRY; CORRECTION METHOD; CORRECTION SCHEMES; CORRELATED ELECTRONS; DFT STUDY; DISSOCIATION CURVES; KOHN-SHAM ORBITALS; NATURAL ORBITALS; NEW APPROACHES; SINGLET STATE; SLATER DETERMINANTS; SPIN CONTAMINATION; SPIN STATE; SPIN-POLARIZED; TRANSITION METAL HYDRIDES;

CONTAMINATION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; HYDRIDES; PROBABILITY DENSITY FUNCTION; TRANSITION METAL COMPOUNDS; TRANSITION METALS;

SPIN DYNAMICS;

EID: 70149108088     PISSN: 03029743     EISSN: 16113349     Source Type: Book Series    
DOI: 10.1007/978-3-642-01973-9_16     Document Type: Conference Paper

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