electronic coupling from CDFT

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11:08:33 AM PDT - Tue, Oct 30th 2012
Dear all, after getting two constrained-dft states, how to get the electron trasfer coupling from them? I tried the ET task with the two dft vectors, but an error message was given "dft et task was not implemented", thx
Edited On 1:14:28 PM PDT - Tue, Oct 30th 2012 by Tiechong

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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2:35:49 PM PDT - Tue, Oct 30th 2012
Which version of NWChem are you running. I cannot locate the error message in the current release version.

Bert

Quote:Tiechong Oct 30th 6:08 pm
Dear all, after getting two constrained-dft states, how to get the electron trasfer coupling from them? I tried the ET task with the two dft vectors, but an error message was given "dft et task was not implemented", thx

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3:10:07 PM PDT - Tue, Oct 30th 2012
Dear Bert, I'm using NWChem 5.1.1, below is the full error message

Electron Transfer for DFT has not been implemented. NWChem will skip this task!.
hf et failed                                                                         

 current input line : 

   51: task hf et
Edited On 3:10:53 PM PDT - Tue, Oct 30th 2012 by Tiechong

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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5:40:30 PM PDT - Tue, Oct 30th 2012
The error message is correct. This has only been implemented for Hartree-Fock.

Bert


[QUOTE=Tiechong Oct 30th 10:10 pm]Dear Bert, I'm using NWChem 5.1.1, below is the full error message

Electron Transfer for DFT has not been implemented. NWChem will skip this task!.
hf et failed                                                                         

 current input line : 

   51: task hf et[/quote]

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9:56:25 PM PDT - Tue, Oct 30th 2012
according to the paper "Extracting electron transfer coupling elements from constrained density functional theory." by Wu Q, Van Voorhis T. in J Chem Phys. 2006 Oct 28;125(16):164105.:

the electronic coupling can be calculated through constrained dft (cdft) and this has been implemented in NWChem,

it's not difficult to do cdft calculation, but how is an electronic coupling calculation done?

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7:39:29 AM PDT - Wed, May 8th 2013
Hi

the topic is already few months old but I downloaded the latest developer's version 'NWChem source code February 06, 2013' which is still 6.1.1 and <task dft et> still generats an error.
Is there any way to repeat calculations proposed by Wu & Van Voorhis?

Best wishes
Adam

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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9:08:37 AM PDT - Wed, May 8th 2013
An external contributor Erik McNellis is working with us and Wu to get this implemented. It will not make this release, but will be made available as soon as its ready in a subsequent developers release.

Bert

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12:47:57 PM PDT - Fri, May 17th 2013
Is it not valid to use "task SCF ET" with molecular orbitals generated using CDFT?

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2:22:03 PM PDT - Fri, May 17th 2013
I see the problem now... Is it valid to do CDFT using hfexch then use the SCF ET module?

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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3:39:13 PM PDT - Fri, May 17th 2013
That should work.

Bert

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9:04:32 AM PDT - Mon, Aug 24th 2015
Quote:Bert May 8th 4:08 pm
An external contributor Erik McNellis is working with us and Wu to get this implemented. It will not make this release, but will be made available as soon as its ready in a subsequent developers release.

Bert


Hi,

Could you please tell me whether this function (ET coupling computed at the CDFT level) has been implemented in the lastest version of NWCHEM? Thanks!

Best wishes

John

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11:47:47 AM PDT - Mon, Aug 24th 2015
Quote:Jtravers Aug 24th 8:04 am
Quote:Bert May 8th 4:08 pm
An external contributor Erik McNellis is working with us and Wu to get this implemented. It will not make this release, but will be made available as soon as its ready in a subsequent developers release.

Bert


Hi,

Could you please tell me whether this function (ET coupling computed at the CDFT level) has been implemented in the lastest version of NWCHEM? Thanks!

Best wishes

John

No, it has not.


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