[molpro-user] (no subject)

[Peterson, Kirk]

As the error message states, Ignore_error is not a valid option in this context - it is an option to the orbital directive. One can't help in figuring out your convergence problems without an input or output file though.  Are you sure your HF is converged correctly?

best,

-Kirk

On Sep 23, 2013, at 4:28 AM, Youssef Aghlallou <youssefaghlallou at gmail.com<mailto:youssefaghlallou at gmail.com>> wrote:

Hello,
I tried to make a CCSDT calculation, but I find difficulty to write a good input and precisely to avoid the problem of convergence at the CCSD(T) level, please can you help me? you find below the output file;

{hf;wf,29,2,1}
    escf=energy
{uccsd(t),NOCHECK,IGNORE_ERROR
  wf,29,2,1}
    eccsd_t(i)=energy
    eccsd(i)=energc


 enddo
 enddo
 {table,r2,r3,theta,eccsd_t,eccsd
 head, r2,r3,theta,ccsd(t),ccsd
 save,h2o.tab
 title,Results for H2O, basis $basis
 sort,3,1,2}
---

Variables initialized (658), CPU time= 0.01 sec
Commands  initialized (461), CPU time= 0.01 sec, 486 directives.
Default parameters read. Elapsed time= 0.13 sec
Checking input...

Error on UCCSD(T) directive

Unknown parameter IGNORE_ERROR for set THRESH:CCSD
? Error
? Input error
? The problem occurs in scan_inp



thank you in advance
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