Hi dear members,
I face with ran out of memory error while calculating the QEq charges of my molecule which compose of 11000 atoms. I had calculated the QEq charges of a bigger molecule that composes of 15000 atoms without any problem previously. What can be the reason of the error message? Can you recommend me some way to calculate the QEq charges?
Thanks in advanced.
I face with ran out of memory error while calculating the QEq charges of my molecule which compose of 11000 atoms. I had calculated the QEq charges of a bigger molecule that composes of 15000 atoms without any problem previously. What can be the reason of the error message? Can you recommend me some way to calculate the QEq charges?
Thanks in advanced.