Computer Physics Communications Program LibraryPrograms in Physics & Physical Chemistry |

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Manuscript Title: Four-index integral transformation exploiting symmetry | ||

Authors: Shigeyoshi Yamamoto, Umpei Nagashima | ||

Program title: SYM4TR | ||

Catalogue identifier: ADUW_v1_0Distribution format: tar.gz | ||

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 D _{2h} and its subgroups. |

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