[molpro-user] problems in convergence for DFT-SAPT

[bhaskar sharma]

Dear Molpro Users and Developers

I am trying to do a DFT-SAPT calculation on an onium ion c omplex with
PBE0Ac functional and 6-311++G** basis set. I have encountered an error
which is attached here. I want to know where to use the suggested keywords
in the input file.


Thanks in Advance






Bhaskar Sharma
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   41      0.254D-01      0.545D-01       -47.39138208     37.422941   -0.00057   -9.80089    5.77416    9    diag
   42      0.246D-02      0.546D-01       -47.43172723     37.496018    0.00001   -9.78424    5.75777    9    orth
     Orbital  2.1 strongly deviates from fixed occupation: 1.82242  (now: 2.00)
     Orbital  3.1 strongly deviates from fixed occupation: 1.10947  (now: 2.00)
     Orbital  4.1 strongly deviates from fixed occupation: 0.63175  (now: 2.00)
     Orbital  5.1 strongly deviates from fixed occupation: 0.52564  (now: 2.00)
     Note:  Use {hf,nitord=N} to fix occupations at iteration N
            Use {gthresh,occdev=1.0} to suppress deviation warnings
   43      0.164D-01      0.552D-01       -45.05878098     40.168424    0.00273   -7.15512  -11.43407    0    orth