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Bk approximation applied to the multireference configuration interaction method

✍ Scribed by Vladimír Sychrovský; Petr Čársky; Hans Lischka

Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
310 KB
Volume
76
Category
Article
ISSN
0020-7608

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✦ Synopsis

The single-reference configuration interaction through quadrupoles CI SDTQ-B method has been extended to the general multireference CI method in the B k k Ž . approximation MR CI-B . The computer code is based on the traditional graphical k Ž . Ž unitary group approach GUGA -CI technique, and it processes only the loops coupling . coefficients that are necessary for the MR CI-B Hamiltonian matrix evaluation. The k number of processed loops, and therefore also the cost of calculation, is considerably lower than in the case of the respective complete MR CI calculation. The method was tested on the ground-state potential curves of the N , F , and HF molecules, by 2 2 comparing the calculated MR CI-B energies with the available literature data obtained k by complete MR CI and full CI calculations.

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