Increasing the applicability of DFT I: Non-variational correlation corrections from Hartree-Fock DFT for predicting transition states

Chemical Physics Letters

Volumn 524, Issue , 2012, Pages 10-15

  Verma, Prakash ^a   Perera, Ajith ^a   Bartlett, Rodney J ^a  

^a UNIVERSITY OF FLORIDA   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANALYTICAL GRADIENTS; AVERAGE ABSOLUTE ERROR; BARRIER HEIGHTS; CCSD; CORRELATION CORRECTIONS; HARTREE-FOCK; SELF-INTERACTION ERROR; STRUCTURE DETERMINATION; TRANSITION STATE; TRANSITION STATE GEOMETRY;

ERRORS;

MOLECULAR PHYSICS;

EID: 84856109014     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2011.12.017     Document Type: Article

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