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23.1 Expectation values for MP2

One-electron properties can be computed as analytical energy derivatives for MP2. This calculation is much more expensive than a simple MP2, and therefore only done if an EXPEC card follows the MP2 card (the GEXPEC directive has no effect in this case). The syntax of the EXPEC card is explained in section 6.13. For an example, see section 24.6.1. The density matrix can be saved using

DM,record.ifil];

See also sections 24.7 and 24.8.

For changing the accuracy and other parameters of the CPHF calculation see section 23.3.



molpro@molpro.net
Sep 24, 2008