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Extra resources for Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69
A, respectively. The matrix I comprises the two-electron integrals with one external orbital. The matrices and are identical to J and K except that the rows and columns have formally been redefined. Here the label bkl is a single column index. Of course, in a computer program only I, J and K need to be stored. We further define a set of matrices which are contractions of coupling coefficients and CI coefficients: nL Note that the matrices Dijp have non-zero elements only in the externalexternal block, while the matrices E'jP have non-zero elements only in the DIRECT MCSCF AND MCSCF-CI METHODS 49 internal-external blocks.
This can be written in the form + P T i j ) ( l + 4 T k f ) Crsh r s ( o I E ~ , b j E , , E c , , d I I o ) (~~;plhly$q) where tijpermutes the indices i and j . Since the reference function 10) only contains internal orbitals, the matrix element on the right-hand side of Eq. (1 62)is non-zero only if the external indices (a, b) match with the indices (c, d ) or with the integral labels r, s. jllo) + (hbc6ad + ( I ‘il. mn I ) ) + dbc6ad < I Eil, jk,mn I )) (163) I t is straightforward to derive all other matrix elements in a similar manner.
0278826738 hartree. 'Minimization of E'2)(T,c) as described in text. Numbers in parentheses are numbers ofCl updates performed in each iteration. Canonical S C F orbitals were used as starting guess. u. in second and third iterations. 0278827366 hartree. Results from Ref. 56. u. in second and third iterations. 0278827310 hartree. Results from Ref. 56. 0000000969 (6) Iter. O001465216(14) - "For details, see Ref. 56; number of CI updates per iteration in parentheses. *Active space: 80-10o. 3n-4n, 16; start with canonical SCF orbitals.
Advances in Chemical Physics: Ab Initio Methods in Quantum Chemistry Part 2, Volume 69