Abstract
A method of forming the CI Hamiltonian matrix directly from a list of Bonded Functions and the MO-SCF wavefunction is proposed. For small expansions (circa 500 members) this method is definitely more efficient than the normal symbolic techniques and can be more efficient than iterative energy construction techniques.
Similar content being viewed by others
References
Löwdin,P.O.: Revs. Mod. Phys.32, 328 (1960)
Shavitt,I., Pipano,A.: Intern. J. Quantum Chem.2, 741 (1968)
Shavitt,I., Pipano,A.: Chem. Phys. Letters5, 285 (1970)
Hosteny,R.P., et al.: Chem. Phys. Letters7, 325 (1970)
Löwdin,P.O.: Chem. Phys.2, 207 (1951)
Roothaan,C.C.J.: Rev. Mod. Phys.23, 69 (1951)
Hall,G.G.: Proc. Roy. Soc.A208, 328 (1951)
Reeves,C.M.: Ph.D. Thesis University Cambridge (1957)
Sutcliffe,B.T.: J. Chem. Phys.45, 235 (1966)
Wilkinson,J.H.: The algebraic eigenvalue problem, Chapt. 5. Oxford: Clarendon Press 1965
Nesbett,R.K.: J. Chem. Phys.43, 311 (1965)
Shavitt,I.: J. Comput. Phys.6, 124 (1970)
Diercksen,G.H.F., Sutcliffe,B.T.: Theoret. Chim. Acta. (Berl.)34, 105 (1974)
Roos,B.: Chem. Phys. Letters15, 153 (1972)
Houlden,S.A.: Ph.D. Thesis University Toronto (1971)
Sutcliffe,B.T.: The polyatom system, Part III. CI — Subroutines, Technical Note No.1, New York University (1964)
Davidson,E.R.: Revs. Mod. Phys.44, 451 (1972). See also Ref. 1.
Bender,C.F., Davidson,R.: J. Phys. Chem.75, 2675 (1966);
Edmiston,C., Krauss,M.: J. Chem. Phys.45, 1833 (1966)
Diercksen,G.: Theoret. Chim. Acta. (Berl.)33, 1 (1974); Yoshimine,N.: IBM J. Res. Dev. RJ555 (1969)
Neumann, D.B., Basch, H., Kornegay, R.L., Snyder, L.C., Moskowitz, J.W., Hornbach, C., Leibmann, S.P.: The polyatom (Ver. 2) system. Quantum Chemistry Program Exchange, Chemistry Dept., Indiana University, Bloomington, Indiana
Schaefer,H.F.: J. Chem. Phys.54, 2207 (1971)
Saunders,V., Guest,M.: Atlas/SRC Conf. Rept. April 1974
Scott,J.M.: D. Phil. Thesis, University of York (1974)
Cade,P., Huo,W.M.: J. Chem. Phys.47, 614 (1967)
Wilkinson,P.G.: Astrophys. J.138, 778 (1963)
Ebbing,D.D.: J. Chem. Phys.36, 1361 (1962)
Gelus,M., Ahlrichs,R., Kutzelnigg,W.: Chem. Phys. Letters7, 503 (1970)
Marnick,D.S., Hall,J.H., Libscomb,W.N.: Inorg. Chem.11, 3126 (1972)
Roos,B., Sieghahn,K.: Theoret. Chim. Acta (Berl.)17, 209 (1970)
Shavitt,I., Pipano,A.: Intern. J. Quantum Chem.2, 741 (1968)
Hay,P.J.: J. Chem. Phys.59, 2468 (1973)
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Scott, J.M., Sutcliffe, B.T. Direct formation of the CI Hamiltonian matrix from an expansion of Bonded Functions. Theoret. Chim. Acta 39, 289–300 (1975). https://doi.org/10.1007/BF00551540
Received:
Issue Date:
DOI: https://doi.org/10.1007/BF00551540