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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| Published in: | Chemical physics letters Vol. 255; no. 1; pp. 210 - 216 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
Elsevier B.V
07.06.1996
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| ISSN: | 0009-2614, 1873-4448 |
| Online Access: | Get full text |
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