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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| Vydáno v: | Chemical physics letters Ročník 255; číslo 1; s. 210 - 216 |
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| Hlavní autor: | |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Elsevier B.V
07.06.1996
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| ISSN: | 0009-2614, 1873-4448 |
| On-line přístup: | Získat plný text |
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| Shrnutí: | 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 |