ISSN:
1089-7690
Quelle:
AIP Digital Archive
Thema:
Physik
,
Chemie und Pharmazie
Notizen:
We have investigated the contribution of connected triple and quadruple excitations to the binding in Be3 by comparing various coupled-cluster (CC) and truncated configuration-interaction (CI) treatments with multireference CI (MRCI) and full CI (FCI) calculations. The CC method with single and double excitations (CCSD) produces results that differ substantially from more elaborate treatments, but most extensions to CCSD that account approximately for connected triple excitations perform very well. In contrast, good agreement with FCI for Be2 can be achieved only with the highest level CC and MRCI methods.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1063/1.459226