| 9:09:38 PM PDT - Mon, Apr 22nd 2013 |
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Hi,
I am a new user to NWChem.
As an initial toy problem, I am trying to compute an overlap between <phi_1|phi_2>. Where phi_1 is a wavefunction of a diatomic molecule A-B relaxed without any constraint and phi_2 is a wavefunction of the same diatomic molecule relaxed with constrained DFT when B is in anionic state and A is in a cationic state [i.e., A(+)-B(-) ].
I was able to printout both the wavefunctions phi_1 and phi_2 in ASCII format using mov2asc utility. However, I am still confused about the format of the printed wavefunctions. Could someone please shed some light on how to compute <phi_1|phi_2>.
Any response will be much appreciated. Thanks.
Regards,
Ghanshyam
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