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I was able to converge a GFN1-xTB optimization with the following:
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Thanks, mr. Hagen. I appreciated a lot your kindness and speed in answering me. |
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Good morning, I'm actually using xTB and I'm enjoying it but I found a problem with a calculation: I tried to optimize a short RNA strand (AGGC) with a Fe(phen)3 complex intercalated between G's but the software says to me the error:
"[ERROR] Program stopped due to fatal error
-7- Geometry optimization failed
-6- xtb_geoopt: Trying to recover from failed geometry optimization
-5- xtb_geoopt: Geometry optimization did not converge
-4- optimizer_ancopt: Could not relax structure
-3- optimizer_relax: SCF not converged, aborting...
-2- xtb_calculator_singlepoint: Electronic structure method terminated
-1- scf: Self consistent charge iterator did not converge"
I tried to increment the SCC steps but it didn't work and I also tried to change the start geometry. I actually work with windows and the version is 6.5.1. I attach the xyz file in txt format to show the initial structure
Thanks for your help,
AGGC_Fe.txt
Kind regards.
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