A scheme for the economical use of numerical basis sets in calculations with SIESTA

Theoretical Chemistry Accounts

Volumn 112, Issue 3, 2004, Pages 158-162

  Zhang, R Q ^a   Zhang, Q Z ^a   Zhao, M W ^a  

^a CITY UNIVERSITY OF HONG KONG   (Hong Kong)

Author keywords

Economical basis sets; Metal organic interaction; Proton bound carboxylic acid cluster; SIESTA

Indexed keywords

CARBOXYLIC ACID; METAL; ORGANIC COMPOUND; PROTON; SODIUM;

ARTICLE; ATOM; CALCULATION; DENSITY FUNCTIONAL THEORY; GEOMETRY; PREDICTION; TECHNIQUE; TIME;

EID: 4143053706     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-004-0598-8     Document Type: Article

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