Second order perturbation correction to CI energies by use of diagrammatic techniques: An improvement to the CIPSI algorithm
- 15 August 1985
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 83 (4) , 1746-1749
- https://doi.org/10.1063/1.449362
Abstract
A usual procedure to get a large fraction of the correlation energy consists in the evaluation of the second order perturbation contribution to the electronic energy by utilizing as zeroth order state a moderate size CI wave function (CIPSI algorithm). A scheme of calculation based on a hole-particle formulation of the Hamiltonian, leading to a diagrammatic pattern quite similar to the one used for the one-determinant case, is proposed and discussed.Keywords
This publication has 17 references indexed in Scilit:
- Ab initio study of the photodissociation of nitrosoalkanes and nitrosaminesJournal of the American Chemical Society, 1985
- The use of effective Hamiltonians for the treatment of avoided crossings. I. Adiabatic potential curvesJournal of Physics B: Atomic and Molecular Physics, 1984
- Theoretical study of the lowest states of CsH and Cs2Journal of Physics B: Atomic and Molecular Physics, 1983
- Theoretical and experimental determination of the lowest excited states of the Kr*2 excimerThe Journal of Chemical Physics, 1983
- Convergence of an improved CIPSI algorithmChemical Physics, 1983
- Theoretical study of the lowest potential curves of NaKChemical Physics Letters, 1983
- CI calculations concerning the styrene cis-trans photoisomerizationChemical Physics Letters, 1981
- Silabutadienes and their silylene isomers. An ab initio studyJournal of the American Chemical Society, 1981
- Diagrammatic many-body perturbation theory for general model spacesJournal of Physics B: Atomic and Molecular Physics, 1979
- Time-Independent Diagrammatic Approach to Perturbation Theory of Fermion SystemsPublished by Elsevier ,1975