摘要: Abstract A new method for obtaining the coefficients in a large Cl expansion is proposed. Instead of constructing and interaction matrix, are obtained directly from list two-electron integrals by means an iterative procedure. At present, can be applied to systems with closed-shell ground state including all singly doubly excited configurations. The number terms used wavefunction may as 10 4 – 5 . Wavefunctions NH 3 4336 H 2 O 2458 configurations presented test cases.
harvard.edu
elsevier.com
sci-hub.se 参考文章(13)
Robert J. Buenker, Sigrid D. Peyerimhoff, CI method for the study of general molecular potentials Theoretical Chemistry Accounts. ,vol. 12, pp. 183- 199 ,(1968) , 10.1007/BF00528266
R. E. Kari, I. G. Csizmadia, A comparison of one-electron properties calculated from Gaussian SCF and CI wavefunctions Theoretica Chimica Acta. ,vol. 22, pp. 1- 10 ,(1971) , 10.1007/BF00527229
R. K. Nesbet, Algorithm for Diagonalization of Large Matrices Journal of Chemical Physics. ,vol. 43, pp. 311- 312 ,(1965) , 10.1063/1.1696477
Werner Kutzelnigg, Die L�sung des quantenmechanischen Zwei-Elektronenproblems durch unmittelbare Bestimmung der nat�rlichen Einelektronenfunktionen Theoretica Chimica Acta. ,vol. 1, pp. 327- 342 ,(1963) , 10.1007/BF00528764
Henry F. Schaefer, Charles F. Bender, Multiconfiguration Wavefunctions for the Water Molecule The Journal of Chemical Physics. ,vol. 55, pp. 1720- 1724 ,(1971) , 10.1063/1.1676302
A. Veillard, E. Clementi, Complete multi-configuration self-consistent field theory Theoretical Chemistry Accounts. ,vol. 7, pp. 133- 143 ,(1967) , 10.1007/BF01151915
Charles F. Bender, Ernest R. Davidson, A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium Hydride The Journal of Physical Chemistry. ,vol. 70, pp. 2675- 2685 ,(1966) , 10.1021/J100880A036
R.P. Hosteny, R.R. Gilman, T.H. Dunning, A. Pipano, I. Shavitt, Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O Chemical Physics Letters. ,vol. 7, pp. 325- 328 ,(1970) , 10.1016/0009-2614(70)80173-7
Per‐Olov Löwdin, Studies in Perturbation Theory. IX. Connection Between Various Approaches in the Recent Development—Evaluation of Upper Bounds to Energy Eigenvalues in Schrödinger's Perturbation Theory Journal of Mathematical Physics. ,vol. 6, pp. 1341- 1353 ,(1965) , 10.1063/1.1704781
Werner Kutzelnigg, R�solution du probl�me � deux �lectrons en m�canique quantique par d�termination directe des orbitales naturelles Theoretica Chimica Acta. ,vol. 1, pp. 343- 352 ,(1963) , 10.1007/BF00528765