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Re: Use of a particular point group in the calculation

Alex Granovsky


this is only possible for GUGA/ALDET CI, MCSCF and XMCQDPT2 jobs at present.

Best regards,

On Wed Jun 21 '17 1:08pm, GrEv wrote

>I wonder if it is possible to specify a particular point group to be used in the calculation. I mean something similar to option NOSYM=1 (in $CONTROL), but instead of no symmetry, some symmetry different from that specified in $DATA (a subgroup of the group specified in $DATA) will be used.

>Best regards,

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