Individualized configuration selection in CI calculations with subsequent energy extrapolation

Theoretical Chemistry Accounts - Tập 35 Số 1 - Trang 33-58 - 1974
Robert J. Buenker1, Sigrid D. Peyerimhoff1
1Lehrstuhl für Theoretische Chemie, Universität Bonn, Bonn, Germany

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Tài liệu tham khảo

Rauk,A., Clementi,E., Allen,L.C.: J. Chem. Phys.52, 4133 (1970)

Gershgorn,Z., Shavitt,I.: Int. J. Quantum Chem.2, 751 (1968)

Whitten,J.L., Hackmeyer,M.: J. Chem. Phys.51, 5584 (1969)

Hackmeyer,M., Whitten,J.L.: J. Chem. Phys.54, 3739 (1971)

For example: Bender,CF., Davidson, E.R.: Phys. Rev.183, 23 (1969)

Langhoff, S. R., Elbert,S.T., Davidson,E.R.: Configuration interaction study of the spin dipole-dipole parameters for formaldehyde. In press

Peyerimhoff,S.D., Buenker,R.J.: Chem. Phys. Letters16, 235 (1972)

Bunge,A.: J. Chem. Phys.53, 20 (1970); see also McLean,A.D., Liu,B.: J. Chem. Phys.58, 1066 (1973)

Bunge,A.: Phys. Rev.168, 92 (1968)

Shavitt,I.: J. Compt. Phys.6, 124 (1970)

Nesbet,R.K.: J. Chem. Phys.43, 311 (1965)

Bruna,P., Peyerimhoff,S.D., Buenker,R.J., Rosmus,P.: Non-empirical SCF and CI study of the ground and excited states of thioformaldehyde. Chemical Physics (In press)

Bender,C.F., Davidson,E.R.: J. Chem. Phys.49, 4222 (1968)

Bender,C.F.., Davidson,E.R.: J. Phys. Chem.70, 2675 (1966)

For example: Schaefer III,H.F.: J. Chem. Phys.54, 2207 (1971)

SchaeferIII, H.F.: The electronic structure of atoms and molecules: A survey of rigorous quantum mechanical results. Reading, Pa.: Addison Wesley 1972

Lie,G.C., Hinze,J., Liu,B.: J. Chem. Phys.59, 1872 (1973)

Hay,P.G.: J. Chem. Phys.59, 2468 (1973)