Journal
THEORETICAL CHEMISTRY ACCOUNTS
Volume 116, Issue 4-5, Pages 427-433Publisher
SPRINGER
DOI: 10.1007/s00214-006-0094-4
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An algorithm for generation of the spin-orbital diagrammatic representation, the corresponding algebraical formulas, and the computer code of the coupled cluster (CC) method with an arbitrary level of the electronic excitations developed earlier in our laboratory have been employed to generate the CAS(2,2)CCSD code. CAS(2,2)CCSD is the state-specific, multireference coupled cluster (SSMRCC) approach with single and double excitations based on the CASSCF(2,2) reference wave function. The CAS(2,2)CCSD was used to describe the model process of inserting the Be atom into the H-2 molecule. We show that our method performs better than the fully-blown SSMRCC approach of Mukherjee and coworkers (J Chem Phys 110:6171, 1999).
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