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RSURFACE: MCSCF optimization followed by PT2?
Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
I wonder whether it is possible to make a relaxed surface scan with a MCSCF wavefunction, and do a many body perturbation calculation for each point after convergence of the geometry optimization. I though I had seen that somewhere, but can not find it. Also, in the manual a RUNTYP=RSURFX is mentioned, but nowhere explained. The option is accepted, but what are the properties of this mode?
best regards,
Bernhard
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Tue Jul 4 '17 6:15pm
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