Portal de Periódicos da CAPES

Communications: Accurate and efficient approximations to explicitly correlated coupled-cluster singles and doubles, CCSD-F12

2010; American Institute of Physics; Volume: 132; Issue: 23 Linguagem: Inglês

10.1063/1.3442368

1520-9032

Christof Hättig, David P. Tew, Andreas Köhn,

Machine Learning in Materials Science

We propose a novel explicitly correlated coupled-cluster singles and doubles method CCSD(F12(*)), which retains the accuracy of CCSD-F12 while the computational costs are only insignificantly larger than those for a conventional CCSD calculation.