[molpro-user] Energy calculation with and without symmetry

Jayashree yfpjaya at gmail.com
Mon Jan 18 15:32:41 GMT 2010

Hi all,
I am trying to find the energy of a particular geometry for the methoxy
molecule, and I find that I get different energies when I use symmetry (Cs)
and without.
I looked at a few posts that talk about a given energy calculation that
gives different answers when using and without symmetry.

They suggest using the shift option in HF input and I have tried it too.
Nevertheless, I am sure that I am not calculating the same state in the two
cases. Any suggestions as to how to arrive at the same ground state (this is
an E state) in the two cases? I have attached my input files for the two

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