Dr. Eduard Matito

Quantum Chemistry

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CCSDR(3)/MM paper accepted

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.


 

Adendum:

Now the paper is available online.


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Dr. Eduard Matito (ematito[]gmail.com)

Donostia International Physics Center (DIPC).

Paseo Manuel de Lardizabal 4.

20080 Donostia (Euskal Herria), Spain.

Phone: +34943015341