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Re: ISC using XMCQDPT

Alex Granovsky
gran@classic.chem.msu.su


Dear Pasha,

>Also i would like to clarify. What is a difference between istate from $TDDFT part and $NUMGRD.

If you set istate in $tddft you need not set istate in $numgrd.
Instead, tddft code will set the total energy to the proper value
and will perform computations of properties for the state istate.

If you do not set istate in $tddft or set it to different state,
you need to set it properly in numgrd to optimize the state # istate.

Hope this helps.

Best regards,
Alex


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