Optimization Error for Ag Metal Complex

[deveshawasthi10]

Describe the bug Not able to optimize the Ag metal complex. xtb properly working for Cu and Au complex but when I change the metal from Cu to Ag xtb terminates abnormally.

To Reproduce Steps to reproduce the behaviour: full_Ag.txt

This is the xyz file of the molecule which I want to optimize.

1. happens with input full_Ag.txt
2. xtb full_Ag.xyz --opt --verbose --iterations 750
3. run xtb
4. output showing the error: full_Ag3.txt

full Ag3.txt is the output showing the error

Expected behaviour I expected it to properly optimize the Ag geometry as well.

Additional context I also truncated this big system to a smaller model, that system also properly optimized, when the Metals were Cu and Au. But, gave me abnormal termination when I used Ag as the metal.

The system has zero charge. System is closed shell singlet.

[Albkat]

Hi,

The issue you're experiencing with transition metals in GFN2-xTB is a known problem, primarily due to the multipole electrostatic term. I recommend using GFN1-xTB instead (I've already tested it with your system, and it works well).

For an overview of xtb’s performance with transition metal complexes, please refer to this paper.