How to get the open shell singlet state (singlet biradical) of ozone (O3)


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Bert

Quote:Edoapra Jan 6th 8:38 pm
I have upload two input files that gives you the singlet broken symmetry solution for O3.

1) Using the "mixang" directive
http://nwchemgit.github.io/images/O3_singl.nw

2) Using the fragment guess option
http://nwchemgit.github.io/images/O3_af.nw

Cheers, Edo