0000000000564091
AUTHOR
N. Ben Amor
showing 2 related works from this author
Size-consistent self-consistent configuration interaction from a complete active space : Excited states
1998
The self-consistent size consistent on a complete active space singly and doubly configuration interaction (SC)2CAS-SDCI method is applied to excited states. The (SC)2 correction is performed on a closed shell state, and the excited states are obtained by diagonalization of the dressed matrix. A theoretical justification of the transferability of the improvement concerning the dressing state to all roots of the matrix is presented. The method is tested by three tests on the spectrum of small molecules. sanchezm@uv.es ; nebot@uv.es
Assessment for the mean value total dressing method: Comparison with coupled cluster including triples methods for BF, NO+, CN+, C2, BeO, NH3, CH2, H…
1997
Limited previous experience with the mean value total dressing (MVTD) method had shown that MVTD energies for closed shell systems are generally better than CCSD(T) ones compared to FCI. The method, previously published as total dressing 2′(td-2′), is based on the single reference intermediate Hamiltonian theory. It is not a CC method but deals in a great part with the same physical effects that CC methods that incorporate amplitudes of triples such as CCSDT or its CCSDT-1n approaches. A number of test calculations comparing to diverse CC methods, as well as FCI and experiment when available, have been performed. The tests concern equilibrium energies in NH3 and CH2, equilibrium energies an…