Firefly and PC GAMESS-related discussion club

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

Re^2: Facing memory issue in BSSE calculations.

Siddheshwar Chopra

Dear Alex,

I have sent them to your gmail id. Please have a look at them.


On Sun Jan 29 '17 7:04pm, Alex Granovsky wrote
>Dear Siddheshwar,

>could you please attach sample input and output files?

>Kind regards,
>Alex Granovsky
>On Sat Jan 28 '17 4:08pm, Siddheshwar Chopra wrote
>>Dear All,
>>This is the first time that I am trying to calculate BSSE corrected energies. Say, I have a system of A+B with A=30 A atoms and B= 1 B atom. Firefly ran properly for E(A)ab, but strangely giving memory error for E(B)ab (notations are as per the manual). Why is this happening? and how to get over it. Please guide me.


[ Previous ] [ Next ] [ Index ]           Thu Feb 2 '17 1:05pm
[ Reply ] [ Edit ] [ Delete ]           This message read 446 times