[molpro-user] error

[bhaskar sharma]

Dear Molpro User

I am a newbie in MOLPRO. I am trying to do DFT-SAPT on a molecule and I
have encountered the following error.

 ?APPARENTLY NO CONVERGENCE, EXIT AFTER THREE FURTHER ITERATIONS


   46      0.102D-01      0.350D-01       -54.68381600     59.401973
1.17442    6.16969    3.31946    9    diag
   47      0.321D-02      0.349D-01       -54.68506773     59.408892
1.17828    6.16501    3.32132    9    orth
     Orbital  3.1 strongly deviates from fixed occupation: 1.80086  (now:
2.00)
     Orbital  4.1 strongly deviates from fixed occupation: 1.70797  (now:
2.00)
     Orbital  5.1 strongly deviates from fixed occupation: 0.47690  (now:
2.00)
     Note:  Use {hf,nitord=N} to fix occupations at iteration N
            Use {gthresh,occdev=1.0} to suppress deviation warnings
   48      0.312D-02      0.349D-01       -54.13823839     73.277094
0.33422    1.47367   -0.05420    0    orth

I don't know where to use the suggested keywords in the input

Any suggestion or help will be appreciated.

Thanks in Advance



Bhaskar Sharma
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