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

[Kirk Peterson]

Dear Sabyasachi,

I think the problem is the syntax for maxit and your placement of the braces {…}.  The braces should contain a program and all its directives, e.g.,

{uhf
maxit,200
wf,427,1,5}

or

{uhf;maxit,200;wf,427,1,5}             (semicolons and linebreaks are equivalent)

if a program has no directives specified (like your optg below) the braces are optional.

In particular, note that directives like maxit use a comma as a delimiter and not a semicolon .

best regards,

-Kirk

> On Apr 16, 2016, at 11:21 AM, Sabyasachi Roy Chowdhury <chem.sabyasachi at gmail.com> wrote:
> 
> 
> 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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