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Long-range behavior of the off-diagonal Fock matrix elements of localized molecular orbitals

✍ Scribed by János Pipek

Publisher
Elsevier Science
Year
1988
Tongue
English
Weight
470 KB
Volume
143
Category
Article
ISSN
0009-2614

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✦ Synopsis

The behavior of the off-diagonal Fock matrix elements of Boys-localized Hartree-Fock orbitals is studied versus the spatial separation of the localized orbitals. A universal upper bound in terms of appropriately defined vicinity quantities was found, which shows that the largest Fock matrix elements tend exponentially to a universal finite value of 0.05 au in the infinite-separation limit. The possible reasons for this are discussed. As a consequence it should be emphasized that the neglect of long-range off-diagonal Fock matrix elements must be very carefully implemented.

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Study of localized molecular orbitals us
Study of localized molecular orbitals using group theory methods and its approach to the many-electron correlation problem. IV. The symmetry-adaptation of many-center integrals and hamiltonian matrix elements in MCSCF calculations
✍ Taijin Zhou; Aimin Liu 📂 Article 📅 1994 🏛 John Wiley and Sons 🌐 English ⚖ 682 KB

Group theoretic methods are presented for the transformations of integrals and the evaluation of matrix elements encountered in multiconfigurational self-consistent field (MCSCF) and configuration interaction (CI) calculations. The method has the advantages of needing only to deal with a symmetry un