Analytic gradients for the combined sr-DFT/lr-MP2 method: application to weakly bound systems

作者：Chabbal Sylvain; Stoll Hermann; Werner Hans Joachim; Leininger Thierry^*

来源：Molecular Physics, 2010, 108(24): 3373-3382.

DOI：10.1080/00268976.2010.510807

• short-range
• long-range separation
• analytical gradients
• DFT
• MP2
• non-bonded complexes

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.

• 出版日期2010