Firefly and PC GAMESS-related discussion club

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

Very high memory requirement for BSSE calculations.

Siddheshwar Chopra

Dear All,
I am facing this issue while performing BSSE calculations. The sample size is around 50 atoms, constituting of 3 different atoms. When adding ghost atoms and using NZVAR, for performing BSSE calculations; there is suddenly a very high memory requirement. Point to be noted is that the same sample was optimized and hessian done, with far lesser memory requirement.
IS this normal? I am unable to perform BSSE due to this issue. Someone please help me.
If there is any way this memory requirement can be reduced, either through the FIREFLY code or any commands, it will be of great help.

Kind Regards,

[ Previous ] [ Next ] [ Index ]           Fri Feb 9 '18 10:29am
[ Reply ] [ Edit ] [ Delete ]           This message read 677 times