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Restricted Hartree-Fock method for open shells; Self-consistency and Koopmans' theorem

✍ Scribed by A. V. Luzanov; Yu. F. Pedash


Publisher
SP MAIK Nauka/Interperiodica
Year
1987
Tongue
English
Weight
541 KB
Volume
27
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES


Orbital energies and Koopmans' theorem i
✍ J.L. Dodds; R. McWeeny πŸ“‚ Article πŸ“… 1972 πŸ› Elsevier Science 🌐 English βš– 455 KB

In (restricted) open-shell Hartree-Fock theory, the ebenvalues of the effective hamiltonian do not have the &al significance as negative jonization potentials (Koopmans' theorem). By defii orbital energies in terms of certain en-. ergyexpectation values, it is possible to obtain analogues of Koopman

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The theory of analytic energy gradients for the open-shell single and double excitation coupled-cluster (CCSD) method based on restricted open-shell Hartrce-Fock (ROHF) reference functions is presented. The new CCSD gradient method is applied to the dissociation of the 'A" state of formaldehyde (CH,