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CASSCF optimized orbitals are not orthogonal for XMCQDPT
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?
Fri Mar 25 '11 5:58pm
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