Programs in Physics & Physical Chemistry
|[Licence| Download | New Version Template] aduw_v1_0.tar.gz(31 Kbytes)|
|Manuscript Title: Four-index integral transformation exploiting symmetry|
|Authors: Shigeyoshi Yamamoto, Umpei Nagashima|
|Program title: SYM4TR|
|Catalogue identifier: ADUW_v1_0|
Distribution 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.|
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.
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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