[molpro-user] how to increase number of iterations in SCF ?

[Sabyasachi Roy Chowdhury]

Dear Molpro users;

I'm a beginner at Molpro. I'm trying to do optimization of an open shell
complex followed by frequency calculation. The programme crashes after 60
iterations during optimization where the energy remains
far from the convergence threshold.

I tried using following ways to increase the number of iterations:

 (1)
 uhf;
 maxit=200;
 {wf,427,1,5};

 {optg};
 {frequencies};


(2)
 uhf;
 {maxit=200;wf,427,1,5};

 {optg};
 {frequencies};

 (3)
 uhf;
 {wf,427,1,5,maxit=200};

 {optg};
 {frequencies};


but no success.

Here the system contains 427 electrons, symmetry C1, ground state is sextet.

Thanks

Sincerely
Sabyasachi
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