I'm doing some electronic spectra calculations of small molecules (up to 20 atoms) at B3LYP/TZVP level using Gaussian09. There was an error: Warning!!: The largest alpha MO coefficient is #########" and my job went down. I'd like to know if anyone has experienced this problem, and how to fix it. Thanks in advanced.
Danilo
if your system has large alpha MO coefficient ,it is necessary to define the open-shell situation for your molecules
I'm doing some calculations of Second-order susceptibility for big molecules (52 atoms) using Gaussian09 with:
# hf/6-31g polar=dcshg
. There was an error: Warning!!
**** Warning!!: The largest alpha MO coefficient is 0.10376370D+02
**** Warning!!: The smallest alpha delta epsilon is 0.56869313D-01
Can you help me to solved this problem. Thank's in advance!
Dear Danilo
I have the same problem as yours. would you please tell me how can fix it?
Thank's in advance
Dear Danilo Olivier
I have the same problem as yours. would you please tell me how can fix it?
Dear people who are having the same problem as me and Danilo. I was able to solve my problem by indicating guess=mix to my input file. Maybe this works for you as well, hope it helps!
(I was running a RHF/aug-cc-pvdz single point).
- Badges
- Science topic
- Similar topics
- Methodology
- Research Methodology
- Research Papers