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Asked 3 January 2021
Kamal ES Nassar
University of South Florida
What to do with this Gaussian Convergence error?
Hi! I'm kind of a beginner with computational chemistry and I\m trying to study the interaction between copper ion and a graphitic carbon nitride quantum dot. the calculation converges with HF but when I try using DFT the software keeps showing me these messages
EnCoef did 100 forward-backward iterations gaussian
EnCoef did100 forward-backward iterations gaussian
EnCoef did 80 forward-backward iterations gaussian
rare condition: small coef for last iteration: -0.433d-15
and repeats
I tried different functionals with different basis sets but didn't work for me
any help?
cuzzz.
gjf
5.47 kB
Gaussian
Convergence
Copper
Copper Complex
Computational Chemistry
DFT Calculations
Density Functional Theory
Inorganic Chemistry
Alexis Otero-Calvis
Universidade Internacional do Cuanza
The answer of
Melek Hajji
is the best solution. Did you try to do it?
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