I use the NBO7 program link to Gaussian16. The Natural Energy Decomposition Analysis (NEDA keyword) calculation often produces the following error message. If anyone knows how to work around this error, please let me know.
Restarting incremental Fock formation.
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Restarting incremental Fock formation.
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
Rare condition: small coef for last iteration: 0.000D+00
>>>>>>>>>> Convergence criterion not met.
NEDASv: IAct=2 IFrag= 2 NFrag= 2 L1Frag= 8446930 IndFrg= 8446930.
EJ= 4.25545092750287
SCF Done: E(UM062X) = -7.46188181465 A.U. after 129 cycles
NFock=128 Conv=0.17D+00 -V/T= 1.5397
= 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000
= 0.000000000000E+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Convergence failure -- run terminated.
Dear Ha Hi,
Evidently, your problem is related to the SCF convergence. I suggest you simply add the below keyword within command line:
scfcyc=1500
I hope a considerable increase in the SCF cycles can resolve this problem.
Best,
Saeed
Thank you very much for your valuable advice. The initial structure was entered in the same format as the BSSE calculation. I put ”neda=2” in route. NBO7 programs linked to Gaussian16 can only use common SCF routines. For example, SCF=QC cannot be used.
Very unfortunately, increasing the number of SCF cycles did not converge.
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