How to compute overlap between two wavefunctions in NWChem

Just Got Here	9:09:38 PM PDT - Mon, Apr 22nd 2013 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

Forum Vet	9:52:55 AM PDT - Tue, Apr 23rd 2013 You would need more than just the orbitals. You would need the overlap matrix for the AO basis too. There is a quick way to get what you need. Look at http://nwchemgit.github.io/index.php/Release61:Electron_Transfer . Here the overlap between two wave functions is calculated. Hence, just feeding the two wave functions to ET should give you what you need in the output.

Just Got Here	2:12:25 PM PDT - Wed, Apr 24th 2013 Thanks Bert, that was very useful. Regards, Ghanshyam

Just Got Here	7:13:26 AM PDT - Sun, Jun 30th 2013 frozen-density embedding Dear all, Is the frozen-density embedding calculation method available in NWCHEM? Regards

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