Yes, the number of closed+active (mrci, rs2) or active (mcscf, rs2c) orbitals can be at most half of the number of bits in an integer (integers are used to store patterns with 2 bits per active orbital). Apologies that this is not clearly stated in the manual.
Peter At 02 Jul 2003 10:33:47 -0600, Matt Thompson wrote: > > [1 <text/plain (quoted-printable)>] > I hope this isn't a FAQ, but I couldn't find the answer anywhere. I am > trying to do a calculation that has succeeded before on 2002.3, but now > fails on 2002.6. The job stops with: > > TOO MANY ACTIVE ORBITALS: 22 THIS VERSION ALLOWS 16 > > I tracked this to src/mrci/ciinit.f, but I'm not sure on how to increase > this. Is it one of those options in the configure process, or do I need > to hack a common? If the hack, is it safe to do? Or is it a 32-bit > limit (see below)? > > I am also puzzled why this job did work on .3 and not .6. Could this be > due to .6 being on a 32-bit system (dual Xeon with 4 GB of memory) and > the .3 on a 64-bit system (Alpha with 768 MB)? If so, are there other > parameters I need to watch out for that kill on 32-bit? > > Thanks for any help, > Matt Thompson > -- > "And isn't sanity really just a one-trick pony, anyway? I mean, > all you get is one trick, rational thinking, but when you're good > and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick > The Matt -- http://ucsub.colorado.edu/~thompsma/ > [2 This is a digitally signed message part <application/pgp-signature (7bit)>] > -- Prof. Peter J. Knowles Email [EMAIL PROTECTED] Phone +44-121-414-7472 Fax +44-121-414-7471 School of Chemical Sciences, University of Birmingham, Birmingham, B15 2TT, UK WWW http://www.tc.bham.ac.uk/~peterk/
