ISSN:
1432-2234
Keywords:
MC method
;
Excited states
;
core hole states
;
Carbon
;
Lithium
;
Water
;
Formaldehyde
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract The Generalized Brillouin Theorem Multiconfiguration Method (GBT-MC) of Grein and Chang is extended and applied to the calculation of excited states. Orthogonality constraints to lower states as well as second-order interaction effects of states lying close together have been taken into account. In this way quadratic convergence can be guaranteed. Difficulties with coupling coefficients and Lagrangian multipliers of SCF methods can be circumvented. Test calculations have been performed on valence electron excited states of C, H2O, and CH2O, and on core excited states of Li.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00548028
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