[molpro-user] geometry optimization using ecps and rccsd(t)

[Hans-Joachim Werner]

Dear Gerald,
sorry for this problem. It has now been fixed in the master version and the fix will be included in the next update of the production version 2015.1.
Best regards
Joachim Werner
---
Prof. Dr. Hans-Joachim Werner
Institut für Theoretische Chemie
Universität Stuttgart
Pfaffenwaldring 55
70569 Stuttgart, Germany
e-mail: werner at theochem.uni-stuttgart.de




> Am 08.04.2017 um 10:12 schrieb Hoffman, Gerald <GHOFFMAN at edinboro.edu>:
> 
> Every geometry optimization I attempt using rccsd(t) on a system where I use effective core potentials crashes.  For example. here is the command I use from teh input file:
> 
> {multi;
>  occ,3,1,1,0,2,1,1,0;
>  closed,1,0,0,0,1,0,0,0;
>  wf,14,1,0;}
> 
>  {rccsd(t);wf,14,1,0;
>  orbital,ignore_error}
> 
>  optg
> 
> The rccsd(t) calculation runs once successfully.  However, when the optimization starts, I get this from the log file:
> 
> 1PROGRAM * CCSD (Restricted open-shell coupled cluster)     Authors: C. Hampel, H.-J. Werner, 1991, M. Deegan, P.J. Knowles, 1992
> 
> 
>  Convergence thresholds:  THRVAR = 1.00D-12  THRDEN = 1.00D-08
> 
>  CCSD(T)     terms to be evaluated (factor= 1.000)
> 
> 
>  Number of closed-shell orbitals:   7 (   2   1   1   0   1   1   1   0 )
>  Number of external orbitals:     177 (  34  21  21  12  35  21  21  12 )
> 
>  Memory could be reduced to 11.20 Mwords without degradation in triples
> 
>  Number of N-1 electron functions:              14
>  Number of N-2 electron functions:              91
>  Number of singly external CSFs:               374
>  Number of doubly external CSFs:            291554
>  Total number of CSFs:                      291928
> 
>  Molecular orbitals read from record     2140.1  Type=MCSCF/NATURAL (state 1.1)
> 
>  ?Error: invalid orbital type for MPn or triples: NATURAL
> 
>  This error exit can be avoided using the IGNORE_ERROR option on the ORBITAL directive
> 
> Please note that I HAVE selected ignore_error under the orbital directive for rccsd(t) in the input file.
> 
> Is there any way to make this work?
> 
> Thank you.
> 
> Gerry Hoffman
> 
> Gerald J. Hoffman, Ph. D.
> 
> Associate Professor of Chemistry
> 
> Edinboro University of Pennsylvania
> 
> 230 Scotland Road
> 
> Edinboro, PA 16444
> 
>  
> 814-732-2813
> 
>  
> ghoffman at edinboro.edu
> 
>  
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