[molpro-user] [idris.fr #2450] Molpro input error (maxiter directive)

[Patrick Corde]

> Hi Patrick,
> 
> On 10 Mar 2009, at 05:37, Patrick Corde wrote:
> 
> > One of our users has encountered an input Molpro error about MAXITER  
> > directive.
> > I am not a specialist of this product, so I contact you to submit  
> > this problem.
> > It's probably an user's syntax error.
> 
> It does appear to be a user syntax error, please try changing:
> 
> ccsd(t)
> maxiter,50;
> 
> to:
> 
> ccsd(t),maxit=50
> 
> and similar for the second CCSD command.I'm not sure the job will  
> still do what the user wants however.
> 
> HTH,
> 
> Grant
> 

   Hello,

  I've made the changes and really they resolve the problem
  of syntax error.
  Now the run has stopped with the new messages :

------------------------------------------------------

 ? Possible error in Z matrix
 Line 2  connection 1  expr=XC1
 ? Apparently depends on a variable, but not one that is yet defined

 Z matrix     Current Z-matrix
 ========


 ...

 Value:          .0000000        .0000000        .0000000        .0000000
 .0000000        .0000000
 ? Error
 ? Error in Z matrix
 ? The problem occurs in zmatrix.f:zmat_evaluate

 GA ERROR fehler on processor   0
--------------------------------------------------------


 I've transmitted the results to our user.

 Thanks a lot for your help.

   Patrick Corde.


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