[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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