Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 


Re: Use of a particular point group in the calculation

Alex Granovsky
gran@classic.chem.msu.su

Hello,

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

Best regards,
Alex


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

>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,
>Evgeniy

[ Previous ] [ Next ] [ Index ]           Wed Jul 5 '17 11:58pm
[ Reply ] [ Edit ] [ Delete ]           This message read 402 times