[molpro-user] (no subject)

[Youssef Aghlallou]

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

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20130923/18dce9fc/attachment.html>