✦ LIBER ✦

A new direct MP2 gradient algorithm with implementation on a massively parallel computer

✍ Scribed by Ida M.B. Nielsen

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 464 KB
Volume: 255
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00356-9

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✦ Synopsis

A new direct second-order Moller-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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