Journal
MOLECULAR PHYSICS
Volume 108, Issue 24, Pages 3373-3382Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2010.510807
Keywords
short-range; long-range separation; analytical gradients; DFT; MP2; non-bonded complexes
Funding
- Deutsch-Franzosische Hochschule (DFH-UFA)
- Ecole Doctorale des Sciences de la Matiere of the University Toulouse 3
- Alexander von Humboldt Foundation
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The formalism for analytical gradients in short-range density functional schemes with long-range ab initio corrections (sr-DFT/lr-ab initio) is presented. On the density-functional side, both sr-LDA and sr-PBE are available, while on the ab initio side lr-HF and lr-MP2 are possible. Details of the implementation in the Molpro package are given. Results from test calculations using different basis sets on weakly bound systems of the HB6/04, DI6/04, CT7/04 and WI9/04 databases are presented.
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