[molpro-user] Z-matrix optimization error with Multi

John Sears john.sears at chemistry.gatech.edu
Tue Mar 25 14:13:24 GMT 2008

Dear users,
This seems like such a simple problem. I am trying to perform a SA-CASSCF
geometry optimization in z-matrix coordinates. When I perform the MP2
geometry optimization of the ground state using my z-matrix with


everything works fine. However, when I try to perform the same optimization
with the SA-CAS gradients with the following input

With the multi card present I get the following error upon starting the
geometry optimization.

 PROGRAM * OPT (Geometry optimization)     Authors: F. Eckert and H.-J.

 Geometry optimization using default procedure for command MULTI

 Geometry written to block  1 of record 700


 GA ERROR fehler on processor   0

Any advice would be greatly appreciated.

John S. Sears
Post-Doctoral Research Associate
Center for Computational Molecular Science and Technology
Center for Organic Photonics and Electronics
School of Chemistry and Biochemistry
Georgia Institute of Technology
Atlanta, GA 30332-0400
Office: MS&E 4202 O
Phone: (678) 416-0362
Email: john.sears at chemistry.gatech.edu

More information about the Molpro-user mailing list