From NWChem
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Just Got Here
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| 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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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
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Posts 597
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| 9:52:55 AM PDT - Tue, Apr 23rd 2013 |
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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://www.nwchem-sw.org/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.
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Just Got Here
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| 2:12:25 PM PDT - Wed, Apr 24th 2013 |
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Thanks Bert, that was very useful.
Regards,
Ghanshyam
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Just Got Here
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| 7:13:26 AM PDT - Sun, Jun 30th 2013 |
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frozen-density embedding
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Dear all,
Is the frozen-density embedding calculation method available in NWCHEM?
Regards
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