I'm trying to run some large MCSCF/MRCI calculations and I am getting the following error inside multi. Is there a key word that I need to change to set the maximum number of active orbitals? Thanks in advance for your help. Best wishes John
Here's the error Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) ? Error ? Too many active orbitals ? The problem occurs in muinpw ERROR EXIT CURRENT STACK: MAIN John Steven Sears Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry Georgia Institute of Technology Atlanta, GA 30332-0400 Office: Boggs 3-19 Phone: 404-385-1310 Email: [EMAIL PROTECTED]
