Posted by Amity Andersen on December 19, 2000 at 21:26:06:
Have there been any major improvements in the guga &
mrci modules since Molcas 4.1 (e.g. increasing the
size limits in the guga module)?
P.S. I would also like to report a strange occurance
in the mrci module's output:
600 REFERENCE STATES
Occupation of the reference states
Active orbital nr. 1 2 3 4 5 6 7 8
Ref nr 1 0 0 0 2 2 2 2 2
Ref nr 2 0 0 1 1 2 2 2 2
Ref nr 3 0 0 2 0 2 2 2 2
Ref nr 4 0 0 2 2 0 2 2 2
Ref nr 5 0 0 2 2 1 1 2 2
Ref nr 6 0 0 2 2 1 2 1 2
Ref nr 7 0 0 2 2 1 2 2 1
Ref nr 8 0 0 2 2 2 0 2 2
Ref nr 9 0 0 2 2 2 1 1 2
Ref nr 10 0 0 2 2 2 1 2 1
Ref nr 11 0 0 2 2 2 2 0 2
Ref nr 12 0 0 2 2 2 2 1 1
Ref nr 13 0 0 2 2 2 2 2 0
Ref nr 14 0 1 0 1 2 2 2 2
Ref nr 15 0 1 1 2 1 1 2 2
Ref nr 16 0 1 1 2 1 2 1 2
Ref nr 17 0 1 1 2 1 2 2 1
Ref nr 18 0 1 1 2 2 1 1 2
Ref nr 19 0 1 1 2 2 1 2 1
. .
. .
. .
Ref nr126 0 0 0 0 0 0 0 0
Ref nr127 0 0 0 201123**** 1****
Ref nr128 1**** 1**** 1**** 1****
Ref nr129 1**** 1**** 1**** 1****
Ref nr130 1**** 1**** 1**** 1****
Ref nr131 64**** 8**** 8**** 4****
Ref nr132 18**** 8****1000************
Ref nr133 ********************************
Ref nr134 **************************** 0
Ref nr135 0 0 0 0 0 0 0 0
Ref nr136 0 0 0 0 0 0 0 0
Ref nr137 0 0 0 0 0 0 0 0
Ref nr138 0 0 0 0 0 0 0 0
Ref nr139 0 0 0 0 0 0 0 0
Ref nr140 0 0 0 0 0 0 0 0
...and so on...
Don't know what to make of *'s, huge occupations
and absence of occupations?!
my guga & mrci input look like this:
&GUGA &END
Symmetry
2
Electrons
10
Inactive
0 0
Active
4 4
CIall
1
Spin
1
End of Input
&MRCI &END
SDCI
End of Input
(hydrogen peroxide molecule with C2 symmetry)
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