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Re^3: SCF convergence

sanya
sanya@photonics.ru

>Let me know how can I find the optimized MOs to use them as a primary guess to other jobs and read them from the input file ?

The optimized MOs are in the PUNCH file (PUNCH or *.dat), $VEC group. You should set $GUESS guess=moread NORB=<'total_number_of_MOs'> $END and copy $VEC group from the PUNCH file to the end of your input. Don't forget to terminate $VEC with $END. Sometimes, it is better to set NORB to the default value, which equals to the number of occupied MOs.

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