A relativistic configuration interaction method, which can handle a general class of open-shell multiplets as the reference configurations, has been developed by combining the open-shell matrix Dirac-Fock self-consistent field algorithm implemented by Koc and Ishikawa [Phys. Rev. A 49 ( 1994) 7941 w
Configuration interaction using open-shell spin-projected functions
β Scribed by H.F. Schaefer III; F.E. Harris
- Publisher
- Elsevier Science
- Year
- 1967
- Tongue
- English
- Weight
- 159 KB
- Volume
- 1
- Category
- Article
- ISSN
- 0009-2614
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π SIMILAR VOLUMES
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,
A perturbative correction, termed RCIS (D), to restricted open shell single excitation configuration interaction (ROCIS) is formulated and implemented for excited states of radicals. RCIS(D) gives spin-pure energies (but not wavefunctions), is size-consistent, and has computational complexity scalin
A perturbation procedure for arbitrary many electron systems, which incorporates Pad6 approximants and inner projections, has been developed within the configuration interaction framework. The metioci is illustrated by an application to the hydrogen molecule.