Programs in Physics & Physical Chemistry
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Programs in Physics & Physical Chemistry |
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| PROGRAM SUMMARY | ||
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| Manuscript Title: Four-index integral transformation exploiting symmetry | ||
| Authors: Shigeyoshi Yamamoto, Umpei Nagashima | ||
| Program title: SYM4TR | ||
| Catalogue identifier: ADUW | ||
| Journal reference: Comput. Phys. Commun. 166(2005)58 | ||
| Programming language: Fortran 95. | ||
| Computer: IBM, HP Alpha server, PC. | ||
| Operating system: AIX, TRU64, Linux. | ||
| Keywords: four-index integral transformation, symmetry adaptation, sparsity, point group, electron repulsion integral, two-electron integral. | ||
| PACS: 31.15.Ar. | ||
| Classification: 16.10. | ||
Nature of problem: Molecular orbital calculations including electron correlation effects usually require electron repulsion integrals to be transformed from an atomic orbital (AO) basis to a molecular orbital (MO) basis. By exploiting the sparsity of molecular integrals, the computational cost and memory needed for the transformation are minimized. | ||
Solution method: The sparsity of molecular integrals is exploited. The program treats only nonzero integrals. The length of running indices in DO loops is reduced using the block-diagonal form of the MO coefficient matrix. In the present program, the point group is limited to D2h and its subgroups. |
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