Infinite basis set extrapolation for double hybrid density functional theory 1: Effect of applying various extrapolation functions

Journal of Computational Chemistry

Volumn 32, Issue 8, 2011, Pages 1671-1679

  Chuang, Yao Yuan ^a   Chen, Sheng Min ^a  

^a NATIONAL UNIVERSITY OF KAOHSIUNG   (Taiwan)

Author keywords

double hybrid DFT; extrapolation; infinite basis

Indexed keywords

ATOMIZATION ENERGIES; BASIS FUNCTIONS; BASIS SETS; BOND DISSOCIATION ENERGIES; COMPLETE BASIS SET LIMIT; HYBRID DENSITY FUNCTIONAL THEORY; HYBRID DFT; INFINITE BASIS; IONIZATION ENERGIES; NOBLE GAS; NON-COVALENT INTERACTION; NONPOLAR MOLECULES; PROTON AFFINITY; REACTION BARRIER HEIGHTS; WEAK INTERACTIONS;

CHEMICAL BONDS; DATABASE SYSTEMS; EXPONENTIAL FUNCTIONS; EXTRAPOLATION; INERT GASES; IONIZATION OF GASES;

DENSITY FUNCTIONAL THEORY;

EID: 79953756252     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21745     Document Type: Article

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