Matches in SemOpenAlex for { <https://semopenalex.org/work/W1997168042> ?p ?o ?g. }
- W1997168042 endingPage "144104" @default.
- W1997168042 startingPage "144104" @default.
- W1997168042 abstract "We have recently suggested the CC(P;Q) methodology that can correct energies obtained in the active-space coupled-cluster (CC) or equation-of-motion (EOM) CC calculations, which recover much of the nondynamical and some dynamical electron correlation effects, for the higher-order, mostly dynamical, correlations missing in the active-space CC/EOMCC considerations. It is shown that one can greatly improve the description of biradical transition states, both in terms of the resulting energy barriers and total energies, by combining the CC approach with singles, doubles, and active-space triples, termed CCSDt, with the CC(P;Q)-style correction due to missing triple excitations defining the CC(t;3) approximation." @default.
- W1997168042 created "2016-06-24" @default.
- W1997168042 creator A5036199301 @default.
- W1997168042 creator A5063143747 @default.
- W1997168042 date "2012-04-14" @default.
- W1997168042 modified "2023-10-01" @default.
- W1997168042 title "Combining active-space coupled-cluster methods with moment energy corrections via the CC(<i>P</i>;<i>Q</i>) methodology, with benchmark calculations for biradical transition states" @default.
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