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

[Neeraj Rai]

Hi,

 For the attached input file, I find that I get different answers when I
used "symmetry,nosym" key word and when I don't.

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.
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