On the calculation of combined corrections in the LMTO method
β Scribed by A.M. Bratkovsky; S.Yu. Savrasov
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 388 KB
- Volume
- 88
- Category
- Article
- ISSN
- 0021-9991
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Energies obtained by configuration interaction calculations including all double excitations with regard to the Hartree-Fock reference determinant can empirically be corrected to size consistency using either the Langhoff-Davidson (LD) formula or a formula suggested by Pople, Seeger, and Krishnan (P
A set of normalized linearly independent basis functions @I) 0, ,..., Q5 ,... generates matrix representatives 2' and Jfr of the Hamiltonian operator and the identity. An orthonormal basis #, , & ,..., 6, ,... generated by a Lijwdin transformation is characterized by the distance in Hilbert space be