A new direct MP2 gradient algorithm with implementation on a massively parallel computer
A new direct second-order Møller-Plesset gradient algorithm is presented. By avoiding generation of molecular orbital integrals with three virtual indices, the memory requirement for a calculation with n basis functions and o occupied orbitals is reduced to on 2, and overall computational savings ar...
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| Veröffentlicht in: | Chemical physics letters Jg. 255; H. 1; S. 210 - 216 |
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| 1. Verfasser: | |
| Format: | Journal Article |
| Sprache: | Englisch |
| Veröffentlicht: |
Elsevier B.V
07.06.1996
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| ISSN: | 0009-2614, 1873-4448 |
| Online-Zugang: | Volltext |
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| Zusammenfassung: | A new direct second-order Møller-Plesset gradient algorithm is presented. By avoiding generation of molecular orbital integrals with three virtual indices, the memory requirement for a calculation with
n basis functions and
o occupied orbitals is reduced to
on
2, and overall computational savings are obtained. The algorithm has been implemented with distributed data on a massively parallel computer, the Intel Paragon. The parallelization scheme provides high parallel efficiency, and the performance of the algorithm is illustrated for calculations running on up to 64 processors. |
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| ISSN: | 0009-2614 1873-4448 |
| DOI: | 10.1016/0009-2614(96)00356-9 |