I. PRIGOGINE, STUART A. RICE's Advances in Chemical Physics, Vol. 48 PDF

By I. PRIGOGINE, STUART A. RICE

ISBN-10: 0471082945

ISBN-13: 9780471082941

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Numerical results described in Section I11 demonstrate that the diagonalization of the entire CI shake-up matrices is not necessary; rather, only a relatively small number of configurationally selected shake-up operators need be directly diagonalized. 111. NUMERICAL STUDIES In this section we describe numerical investigations concerning the accuracy of various approximate solutions of the EOM equations. The work centers mainly on the ionization potentials-electron affinity variant of the equations of motion theory.

5)]. A. C presents evidence that suggests that the foregoing choice of the P-space can lead to severe difficulties. The problems arising when this simple choice is employed are overcome by enlarging the P-space to include some operators from the 3-block. The 3-block basis operators that are to be transferred to the P-space are chosen in most of our calculations by a numerical selection criterion, similar to the configuration selection procedure^^^-^^ that have proved very useful in CI work. The lowest order perturbation correction of a basis operator 0; to the diagonal EOM matrix element A,, due to a n operator in the P-space, O:, is given by A;, A,, /( A,, - Ai,).

However, in all cases considered, this mixing is slight, and the orthogonalized set of basis operators retains predominately the character of the 1-block or 3-block and so on. It is also convenient to divide the EOM equation into block form, where A$)')=(O1{Oi,H,O]}lO) when 0: and O] are both in the 1-block. , I ) , D:;, '), . , are defined analogously. IJ Prior to the present work, the universal choice of the EOM P-space for ionization potentialss646 was just the simple electron removal operators a, and a,, the 1-block.

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Advances in Chemical Physics, Vol. 48 by I. PRIGOGINE, STUART A. RICE


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