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

[John Sears]

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

{rhf;wf,78,1,0;orbital,3000.2}
{mp2;core,8,3,0,0}
{optg}

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

{multi;start,3300.2;occ,20,13,8,3;closed,20,11,1,1;frozen,0,0,0,0;wf,78,1,0;
state,2;wf,78,2,0;state,1;wf,78,3,0;state,1;wf,78,4,0;state,1;print,civector
;natorb,3300.2;cpmcscf,grad,state=1.1}
{optg}
 
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.
Werner


 Geometry optimization using default procedure for command MULTI

 Geometry written to block  1 of record 700

 ILLEGAL UNIT IN GEOMETRY DEFINITION:

 GA ERROR fehler on processor   0


Any advice would be greatly appreciated.
John

-- 
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