On Thu, 2004-05-06 at 09:32, John S. Sears wrote: > 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
Molpro is limited to a number of active orbitals half the "bit size" of your processor. So, if you are on a Xeon, which is a 32-bit processor, you can have at most 16 active orbitals. If you need more, you need to use a 64-bit processor like an Alpha, which can handle 32. I ran into this a while back while moving from an Alpha that I do most of my work on to a Xeon cluster. It is as hard-coded a limit on Molpro as you will find. Matt -- Learning just means you were wrong and they were right. - Aram Matt Thompson -- http://ucsub.colorado.edu/~thompsma/ 440 UCB, Boulder, CO 80309-0440 JILA A510, 303-492-4662
