WebJul 26, 2024 · SCF not converged. SCF energy = -128.779691046606 after 50 cycles = 0.76829769 2S+1 = 2.0182147 -128.7796910466055 If I use the hybrid functional and comment out "symmetry = True", SCF converged. Why … WebJul 21, 2000 · It was verified that all converged calculations gave identical total energies. The default guess was used for both programs. n.c.=not converged within 125 cycles. b Geometrical parameters are given in Å and degrees and were taken from Ref. . c Symmetry was not enforced, i.e. the orbitals have not the full symmetry.
Approximate second-order SCF convergence for spin …
WebIn different runs I'm getting the same. problem, there is no convergency at 110 cycles. The value. ETEST oscilates between 0.03-5.0 Ry. I have already looked up for a possible. solution to this problem in the Mailing-list and followed the. suggestions (changes in case.inm ) but after several. attempts, there is NO CONVERGENCY at 110. WebOct 18, 2024 · There's no output file, which would be helpful here. However based off the mention of 100 iterations, and the fact that electron_maxstep is 100 in your input, it … unboxed tester
[Wien] energy in SCF NOT CONVERGED!
WebJan 5, 2024 · The default SCF procedure uses a combination of EDIIS [ Kudin02] and CDIIS, with no damping or Fermi broadening. In Gaussian 16, SCF=Tight is the default. The SCF=QC option is often helpful with difficult conversion cases. For difficult-to-converge ROHF wavefunctions, where QC cannot be used, add Use=L506 to the route section. http://zeus.theochem.tuwien.ac.at/pipermail/wien/2024-August/031032.html WebMar 8, 2024 · This SCF-wavefunction IS NOT FULLY CONVERGED! You can't use it for properties or numerical calculations ! Aborting the run ... Please restart calculation (with … unboxed reviews