[molpro-user] 11numerical result out of range
prad at iitk.ac.in
prad at iitk.ac.in
Mon Jun 4 14:24:40 BST 2007
Dear Friends
I am running the following input file which shows error
precieving 11numerical result out of range:::
Any help in this regard would be welcome
Thanks Pradeep.
***,water
mem,100,m
geomtyp=xyz
geometry{
8
This is exampel
C, 0.000000, 0.000000, 0.000000
C, 0.000000, 0.000000, 1.312978
C, 1.569178, 0.000000, 1.312978
C, 1.569178, 0.000000, 0.000000
H, 2.318123, 0.000000, 2.092842
H, 2.318123, 0.000000, -0.779864
H, -0.748945, 0.000000, -0.779864
H, -0.748945, 0.000000, 2.092842
}
{HF
wf,28,1,0
}
basis=vdz
{casscf;
closed,4;
occ,12
}
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