[molpro-user] dft unconverged frequencies

[David Glowacki]

Hello,

My problem is as follows: I am trying to do a straightforward calculation- a
UB3LYP geometry optimization of the acetyl radical followed by a frequency
calculation.  The input is as follows:

 

***,acetyl radical optimization      

memory, 200, M            

geomtyp=xyz         

geometry={

6

 acetyl geometry B3LYP/6-311+G(3df,2p)

 C   0.24562300   -0.42653600   -0.00002600

 O   1.25936600    0.17180800    0.00000000

 C  -1.16653600    0.09714700   -0.00004000

 H  -1.68126700   -0.29281100    0.87782200

 H  -1.18584800    1.18930400   -0.00101900

 H  -1.68233100   -0.29461800   -0.87640500

}

 

 basis=6-311+G(3df,2p) 

 wf,spin=1,charge=0

 uks-scf,b3lyp

 optg

 frequencies

 

when I run this job, the geometry optimization finishes with no problems,
but I get a message in the .out file that says:

 

? Error

 ? No convergence

 ? The problem occurs in uhfpro

 

 GA ERROR fehler on processor   0 

 

I attach the .log file.

Are there any suggestions for tricks to get this calculation to converge?

 

Thanks much,

Dave g  

 

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