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Alex Granovsky
gran@classic.chem.msu.su

here comes the fixed input.

On Mon Mar 28 '11 1:29am, Alex Granovsky wrote
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>Hi,

>the origin of the problem is that you have used coord=cart.
>The input molecular geometry was reoriented at the very early stage
>and thus computed orbitals are for this reoriented geometry.
>Fortunately, there is a printout of the new coordinates (in bohr)
>at the beginning of the MCSCF output file so one can use them.
>Attached please find the fixed xmcqdpt2 input file attached
>to my next post. Unless you really need coord=cart and know exactly
>what you are doing, it is generally bad idea to use coord=cart.
>Use coord=unique (the default settings) instead.

>Regards,
>Alex Granovsky

>On Fri Mar 25 '11 7:31pm, Gena wrote
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>>On Fri Mar 25 '11 5:58pm, Gena wrote
>>------------------------------------
>>>Hello!
>>>I try to calculate electronic absorption spectra using XMCQDPT. But after CASSCF calculation is successfully finished, XMCQDPT calculation with optimized MOs from CASSCF PUNCH-file fails in the very beginning listing unorthogonal to each other orbitals, and as i see it - they're all unorthogonal. Firefly also advises me to set INORB=0 to reorthogonalize them. But as XMCQDPT isn't parallel, it isn't convenient. Moreover, i don't understand the difference, i thought that would be the same CASSCF calculation, only in serial mode. Sorry for stupid question, i'm just studying multiconfigurational methods. What am i doing wrong?

This message contains the 2271 kb attachment [ 3Ncirculene_XMCQDPT.fixed.rar ] xmcqdpt2 input file with error in molecular geometry fixed.