Posted by Per Åke Malmqvist on December 21, 2005 at 13:55:30:
In Reply to: GUGA Errors posted by Pawel Wielgus on December 19, 2005 at 22:27:54:
Hi,
You are getting too many 'internal configurations', and the error message
is very uninformative. But this should be easily fixed for you.
GUGA/MRCI is a very old pair of programs, and the usage and input is a little
bit different from most of our other programs. You probably do not want to
correlate also the core electrons. Therefore, you should actually freeze the
core orbitals already in the MOTRA, and the GUGA code -- which concerns itself
solely with correlated electrons -- should correlate 8 electrons, and use the
input active orbitals 21102110, or maybe inactive 10001000 and active 11101110.
Note that the electrons, active, inactive etcetera inputs serve to define the
*reference* only. Then, all single and double excitations out from this reference
will comprise the actual CI space in the MRCI program.
I do suspect that there may be also bugs in the code; I will certainly have a hard
look at it *some time*, fixing up usability, documentation and messages, and I am
thankful for any user reports; but I do believe that this change of input will solve
your problem.
Happy Christmas to all,
PÅ