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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.
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.
The text was updated successfully, but these errors were encountered:
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.
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.
xtb
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.
The text was updated successfully, but these errors were encountered: