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

[Hoffman, Gerald]

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<mailto:ghoffman at edinboro.edu>


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