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.s
On a variational method for calculating excited-state wavefunctions
โ Scribed by Maurice Cohen; Tova Feldmann
- Publisher
- Elsevier Science
- Year
- 1970
- Tongue
- English
- Weight
- 255 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0009-2614
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โฆ Synopsis
A varintionrd method for cnlculnting an approximate excited-state wavefunction which has maximum overlnp with the corresponding exact wavefunction. recently employed by Messmer. is rederived from n generalization of the classical procedure of Weinstein. The method requires knc.&dge of the appropriate exact energy level. hut no explicit constrain'w are required in the sari: 5on process.
๐ SIMILAR VOLUMES
A viable strategy is developed for the general variational calculation of excited state wavefunctions which are constrained to remain orthogonal to all the lower lying states of the same symmetry. A key element of the strategy is to employ the penalisedfunctional procedure for enforcing the relevant
A coupled linear-nonlinear variational scheme is adopted to highlight the efficacy of the method of minimisation of manifold energy in relation to the conventional method. Particularly, the viability of this route in computing excited state energies is assessed. An unconstrained minimisation techniq
An approtimauon is proposed ior ulctitions of average propcrtics of high-lying vrbntronal states of polyatomrcs. The method employs a statisttul model for the wavefunctions. The appro\lmstron was tested apmst elact, extenrivc numcrid results for transition moment dlstnbutrons in two-mode model sysrc