| 1:28:27 PM PST - Tue, Feb 26th 2013 |
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Hi Andrew
the TCE implementation of the mp2 approach is a by-product of the coupled cluster iterations and therefore is rather inefficient in large scale calculations. For example, all possible 2-electron integrals are formed when this keyword is involed.
For large MP2 calculations you should use the MP2 module of nwchem (please see the documentation).
You have several options there, including: semi-direct, fully-direct, and resolution-of-identity based MP2 formulations.
Best,
Karol
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