On the accuracy of the total energy pseudopotential scheme applied to small molecules

Journal of Physical Chemistry

Volumn 100, Issue 15, 1996, Pages 6093-6096

  Milman, V ^a   Lee, M H ^a  

^a Molecular Simulations   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; COMPUTER SOFTWARE; GEOMETRY; MATHEMATICAL MODELS; MOLECULAR STRUCTURE; MOLECULES; ORGANOMETALLICS;

COMPUTER CODE CASTEP; EQUILIBRIUM GEOMETRY; EXCHANGE CORRELATION FUNCTIONALS; TOTAL ENERGY PSEUDOPOTENTIAL SCHEME;

BARIUM COMPOUNDS;

EID: 0030125345     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952664e     Document Type: Article

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