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Example of $CUBE input for electron density difference between chosen states
Michal Krompiec
michal.krompiec@merckgroup.com
Hi, I'd like to calculate the difference between electron density at ground state and a chosen excited state, calculated with XMCQDPT2. Would this do the job?
$mcscf istate=1 $end
$eldens diffd=.t. $end
$CUBE CUBE=.T. mesh=fine $ENDThanks,
Michal
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Mon Jun 4 '18 1:45pm
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