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Re^2: CASSCF optimized orbitals are not orthogonal for XMCQDPT

sanya
sanya@photonics.ru


Probably, you have included CASSCF natural orbitals instead of optimized. Both sets of orbitals are punched; OPTIMIZED are in the last $VEC group.

An alternative is to set INORB=2 to ignore orthogonality check. But I'm not sure about the results with nonorthogonal orbitals.

On Fri Mar 25 '11 7:31pm, Gena wrote
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>On Fri Mar 25 '11 5:58pm, Gena wrote
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>>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?


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