[molpro-user] too many domains for CCSD
rmata at cii.fc.ul.pt
Mon Aug 10 13:06:23 BST 2009
Did you compile the 2008 version with a different number of maximum
valence orbitals (while running configure)? This is the most relevant
parameter in defining MXDOM. If not, you might want to check right
before the domains output the value of DOMSEL, since in the new
version this parameter changes according to the basis set used, if not
explicitly given. If this is the case, and you are interested in
using the same domains as in the Molpro2006 run, you should set the
value explicitly in the input. If none of this helps, send the outputs
and I will be glad to take a closer look.
On Mon, Aug 10, 2009 at 9:50 AM, ERSIN YURTSEVER<eyurtsev at ku.edu.tr> wrote:
> I have recently upgraded from Molpro 2006 to 2008. An LCCSD calculation on Molpro 2006 which run successfully did not run on Molpro 2008 due to TOO MANY DOMAINS error. MXDOM should be increased.
> Is MXDOM in Molpro 2008 smaller?
> In common clocal MXDOM depends on several other variables and parameters. Can someone tell me which parameters must be increased?
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