Assessment of various natural orbitals as the basis of large active space density-matrix renormalization group calculations

Journal of Chemical Physics

Volumn 138, Issue 22, 2013, Pages

  Ma, Yingjin ^a   Ma, Haibo ^a  

^a NANJING UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; CONVERGENCE DIFFICULTY; CORRELATION CHARACTERISTICS; DENSITY MATRIX RENORMALIZATION GROUP; DISSOCIATION CONDITIONS; ORBITAL OPTIMIZATIONS; ORBITAL ORDERING; SELF-CONSISTENT FIELD;

CHAINS; DISSOCIATION; ELECTRON CORRELATIONS; HYDROGEN;

ORBITAL CALCULATIONS;

EID: 84879086459     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4809682     Document Type: Article

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