I am working on copper clusters and adsorption of CO2 on copper surfaces, I am using Gaussian G09 to optimize. I tried to optimize many times with different basis sets but finding same problem again and again.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Using GEDIIS/GDIIS optimizer.
Bend failed for angle 20 - 22 - 21
Tors failed for dihedral 14 - 20 - 22 - 21
FormBX had a problem.
Error termination via Lnk1e in /public/software/g09d01/g09/l103.exe at Wed Dec 6 12:13:32 2017.
Any tips or suggestions are very grateful.
Thanks
It's hard to say what the problem might be without even seeing the structure. I'd try with taking a look at atoms 20 - 22 - 21 and 14 - 20 - 22 - 21, there is a good chance these atoms are just too close and the structure needs to be adjusted.