Pulay forces from localized orbitals optimized in situ using a psinc basis set

Journal of Chemical Physics

Volumn 136, Issue 23, 2012, Pages

  Ruiz Serrano, Álvaro ^a   Hine, Nicholas D M ^b   Skylaris, Chris Kriton ^a  

^a UNIVERSITY OF SOUTHAMPTON   (United Kingdom)

^b IMPERIAL COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

BASIS SETS; DNA FRAGMENT; GEOMETRY OPTIMIZATION; IN-SITU; IONIC FORCES; LOCAL ORBITALS; LOCALIZED ORBITALS; PSEUDO-ATOMIC ORBITALS; TEST CASE;

QUANTUM CHEMISTRY;

OPTIMIZATION;

EID: 84863731212     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4728026     Document Type: Article

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