Inter-electron repulsion integrals for three-open-shell configurations in cubic symmetry
✍ Scribed by B. Bird; C. Daul; P. Day
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 786 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0010-4655
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✦ Synopsis
Molecules ofhigh symmetry containing incompletely filled University of Belfast, N. Ireland (see application form in electronic shells, such as transition metal complexes, have this issue) excited states whose energies are determined by differences in one-electron orbital energies and changes in electron Computer: IBM 370-145; Installation: Centre de Calcul de repulsion energy as the electrons are rearranged on going Fribourg, La Chassotte, CH-1 700 Fribourg from the ground to the excited states. This program calculates the contribution of electron repulsion to the energies Operating system: OS/VS1 R 06.0 of electronic-states containing three open shells. It is especially useful for charge transfer configurations [1]. Programming language used: FORTRAN IV Method of solution High speed storage required: 140 Kbytes The vector coupling technique [2,3] is used to express the repulsion integrals in the strong field scheme as a lihear corn-No. of bits in a byte: 8 bination of reduced matrix elements which can not be further reduced by symmetry. Overlay structure: None Restriction on the complexity of the problem No. of magnetic tapes required: None Only shells with different symmetries can be calculated, except for those spanning the irreducible representation Other peripherals used: Card reader, line printer, disk space t 2(r5), in which case two shells may have the same symmetry. No. of cards in combinedprogram and test deck: 2186 Typical running time Card Punching: EBCDIC 42 s compilation time, 0.5 s for diagonals and 0.1 for nondiagonal matrix elements.