Hello,
I'm currentry trying to calculate the lowest frequency eigenvalue of a medium sized compuound (88 atoms) using the keyword $les a 1 (no symmetry)
I already did this once with this very compound but got a negative value, so i used screwer and optimized it again. Optimization
converged, and i tried to start the eigenvalue calculation, but always get "FORTRAN STOP problem too big for mo blocking" after a little time.
I optimized with b-p RI-DFT/SV(P) and do the force calc on the same level. grid is m3 and scfconv 6.
I have no idea where the problem is, as it already worked one time.
Thanks in advance,
stephan.