|Posted on January 13, 2010 at 12:52 PM|
Today we got the news from JCTC, our paper on CCSDR(3)/MM method got accepted!
Sneskov K., Matito E., Kongsted J., Christiansen O.; Approximate inclusion of triples excitations in combined coupled cluster/molecular mechanics: Calculations of electronic excitation energies in solution for acrolein, water, formamide, and N-methylacetamide. J. Chem. Theory Comput. (accepted)
In this paper, a coupled-cluster based high-level hybrid model CCSDR(3)/MM is proposed for very accurate prediction of electronic excitation energies of molecules in solution. The method, implemented in DALTON, is tested for acrolein, water, formamide, and N-methylacetamide in aqueous solution.
Now the paper is available online.