Readin MOs

Find answers or ask questions regarding Dalton calculations.
Please upload an output file showing the problem, if applicable.
(It is not necessary to upload input files, they can be found in the output file.)

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Readin MOs

Post by cymantren » 03 Dec 2020, 09:57

Hello everybody,

I wanted to do an optimization on B5 -dublet, using the former calculated MOs of the cation B5+ and tried to use the .RESTART option and the line

" $DALTON15/dalton -t /home/kernel07/chemie/DALTON/TEMP/ -put SIRIUS.RST WALK-IMAGE_ind0.dal B5_GS_def2-tzvp.mol &" but it did'nt work.

Please tell me, how can one make the former calculated MOs availaible to a current calculation ?

Thank you !

The ouput is attached.

Best greetings

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