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First-Order Properties and Gradients

For the ground state first-order properties (expectation values) are implemented at the SCF, MP2 and CC2 level. Note that for the ground state CCS and CIS are equivalent to SCF. For excited states first-order properties are implemented only at the CCS and CC2 level. Gradients are presently only available for the ground state at the MP2 and the CC2 and for excited states only at the CC2 level.



Subsections

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