Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Unable to get rid of ONE imaginary frequency...
I went through the forum and tried almost everything to get rid of ONE imaginary frequency, but have failed miserably. Somebody please help me..
I tried tightening the convergence criteria, dft grid size, added (INTTYP=HONDO ICUT=11 ITOL=30) and even re-ran with different geometries many times...
I get the following imag. freq:
FREQUENCY: 598.47 I 0.94 0.48 0.38 0.29
I wish to know HOW to locate the atom in the sample which is causing this? Will it help me if I change its atomic coordinates a bit and re-run? Any other suggestions would be welcomed.
Tue Dec 9 '14 2:45pm
This message read 472 times