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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 4.13. For an example, see section 20.6.1.



P.J. Knowles and H.-J. Werner
molpro@tc.bham.ac.uk
Jan 15, 2002