Assessment of basis sets for F12 explicitly-correlated molecular electronic-structure methods

Molecular Physics

Volumn 107, Issue 8-12, 2009, Pages 963-975

  Bischoff, Florian A ^a   Wolfsegger, Sandra ^a   Tew, David P ^a   Klopper, Wim ^a  

^a UNIVERSITY OF KARLSRUHE   (Germany)

Author keywords

Atomisation energies; Basis sets; Explicitly correlated wave functions; F12 methods

Indexed keywords

ATOMISATION ENERGIES; BASIS SETS; BASIS-SET LIMITS; ELECTRONIC STRUCTURE CALCULATIONS; EXPLICITLY-CORRELATED WAVE FUNCTIONS; F12 METHODS; HARTREE-FOCK; HARTREE-FOCK ENERGIES; LIMIT ENERGY; ONE-ELECTRON BASIS; PETERSON; SECOND ORDERS; SECOND-ORDER CORRELATION ENERGIES; SMALL MOLECULES; STANDARD BASIS; TEST SETS;

APPROXIMATION THEORY; ATOMIZATION; EXTRAPOLATION; JETS; MOLECULAR ELECTRONICS; MOLECULAR ORBITALS; MOLECULES; SURFACE STRUCTURE; WAVE FUNCTIONS;

SET THEORY;

EID: 68249140068     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268970802708942     Document Type: Article

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