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Re^4: Restart of MCQDPT calculations

sanya
sanya@photonics.ru


>unfortunately, you can only skip MCSCF part of calculations
>(mo)reading all vectors in $guess and setting
>$mcqdpt inorb=2 $end

It's really a pity :((( because I already used vectors from MCSCF, and all this long job that ended so ungracefully was pure XMCQDPT.


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