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Variational wavefunctions for low-lying excited states

โœ Scribed by F. Grein; A. Banerjee

Publisher
Elsevier Science
Year
1975
Tongue
English
Weight
502 KB
Volume
31
Category
Article
ISSN
0009-2614

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โœฆ Synopsis

keccived 2 November 3.974 The multiconfiguration method based on the generalized Brillouin theorem is well suited to optimize orbit& in variational wavcfunctions forlow-lyingcxsitcds~tcs ofa+vensyrnmetry.Such ~=vof~unctions~ccon~edtabeoahopo~to 2nd

nonintemclie with the wavcfunchons for all lower.states of the same symmetry. Test calculations were performed on the lowest excited. 'S state of Be. For a Hartr&-F61ck ground state wavefunction, singly excited configumtions WGIC insufficient to describe-the lowest excited state, and triply excited configurations had to be added. For muKiconf~ration ground state wavefunctions, however, singly excited configurations gave good results.

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