The correlation consistent Composite Approach (ccCA), and two resolution-of-the-identity variants of ccCA, RI-ccCA and RI-ccCA+L,  have been used to assess the utility of the methods to describe noncovalent interactions of molecules in the S22 molecule set of Jurecka et al. (Jurecka, P.; �poner, J.; Cerny, J.; Hobza, P. Phys. Chem. Chem. Phys. 2006 , 8, 1985.)     For the local coupled cluster method utilized within RI-ccCA+L, several selections of domain options are possible.  The impact of these domain choices upon both the accuracy and the computational cost of the overall composite RI-ccCA+L calculation for weakly interacting systems have been considered. Considerations that need to be made within an ab initio composite method for weakly bound systems are also discussed.

Non-covalent interaction energies of the S22 set and the correlation consistent Composite Approach (ccCA)

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.