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Cluster expansion of the wavefunction. Comparison with full CI results

โœ Scribed by K. Hirao; Y. Hatano

Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
321 KB
Volume
100
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

Symmetry-adapted-cluster (SAC) calculations were performed on BH. H20. NH3, HF and CzHe_ Resu!ts are compared with limited Cl and full CI calculations. It is shown that the cluster expansion recovers =98% of the total correlation energy and yields a very good approsimation for the cdculstion of the ground-state correlation energy. It is suKqested that one should include disjoint triply excitcdclustersas well as the disjoint quadruply exited clusters to obtain B balanced description of the orbital nnd electron pair cluster optimization when XI SCF function isnot ;I good description_

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