[molpro-user] symmetry/no symmetry in molpro2009.1

[Neeraj Rai]

Hi,


 For the following input file, I  get different answers when I used
"symmetry,nosym" keyword and when I don't.


memory,400,m
GTHRESH,ZERO=1.d-15,ONEINT=1.d-15,TWOINT=1.d-15,ENERGY=1.d-8,ORBITAL=1.d-10,GRID=1.d-10
symmetry,nosym
geomtyp=xyz
geometry={
6
Dimer
U1     0.000000    0.000000   0.000000
O2     0.000000   -1.726829   0.000000
O3     0.000000    1.726829   0.000000
U4     2.000000    1.726829   0.000000
O5     2.000000    0.000000   0.000000
O6     2.000000    3.453658   0.000000
}
basis={
spdf,O,avtz;C;
ecp,U,ecp60MWB;
spdfg,U,ECP60MWB_ANO;C;
}
set,charge=+4
{hf,MAXIT=100};





with symmetry,nosym:

!RHF STATE 1.1 Energy              -1247.435420101848
 Nuclear energy                       786.39461358
 One-electron energy                -3536.41303477
 Two-electron energy                 1502.58300109
 Virial quotient                       -2.09020302
 !RHF STATE 1.1 Dipole moment           7.55890454     6.52646780
0.00000000
 Dipole moment /Debye                  19.21156061    16.58754004
0.00000000

without symmetry,nosym:

!RHF STATE 1.1 Energy              -1247.871433637811
 Nuclear energy                       786.39461358
 One-electron energy                -3534.22004452
 Two-electron energy                 1499.95399730
 Virial quotient                       -2.09330980
 !RHF STATE 1.1 Dipole moment           7.55890453     6.52646777
0.00000000
 Dipole moment /Debye                  19.21156056    16.58753996
0.00000000

I was expecting to get the same answers, am I mistaken? Thanks.


-- 
Regards,
Neeraj.





-- 
Regards,
Neeraj.
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