From NWChem
You are viewing a single post from the thread title above
-
Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
|
|
|
Forum Vet
Threads 4
Posts 597
|
|
| 3:22:08 PM PDT - Thu, May 31st 2012 |
|
My bad. The current ET has only been implemented for SCF. What you can do is the following:
dft
xc hfexch
iterations 500
convergence nolevelshifting
odft
mult 2
cdft 1 20 charge 1.0
cdft 21 40 charge 0.0
vectors output Fc2dador2.mo
end
task dft
dft
xc hfexch
iterations 500
convergence nolevelshifting
odft
mult 2
cdft 1 20 charge 0.0
cdft 21 40 charge 1.0
vectors output Fc2aceptor2.mo
end
task dft
et
vectors reactants Fc2dador2.mo
vectors products Fc2aceptor2.mo
end
task scf et
Doing some research, I think what you are trying to do is the calculation of the coupling matrix element with CDFT as outlined in the Wu and Van Voorhis JCP 2006 paper. My understanding is that this did not get integrated into the NWChem code. I am communicating with them right now to see if we can get this integrated for the next release.
Thanks,
Bert
Quote:Adsd04 May 31st 5:44 pmhi , Bert
thank you, but what happens is Electron Transfer for DFT has not been implemented in NWChem 6.1 , or so writing in the output, if i triying to run some input with "task dft et"
NWChem Input Module
-------------------
Electron Transfer for DFT has not been
Electron Transfer for DFT has not been
implemented. NWChem will skip this task!.
Electron Transfer for DFT has not been
implemented. NWChem will skip this task!.
Electron Transfer for DFT has not been
implemented. NWChem will skip this task!.
Electron Transfer for DFT has not been
implemented. NWChem will skip this task!.
implemented. NWChem will skip this task!.
Electron Transfer for DFT has not been
implemented. NWChem will skip this task!.
------------------------------------------------------------------------
dft et failed 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
84: task dft et
------------------------------------------------------------------------
------------------------------------------------------------------------
This type of error is most commonly associated with calculations not reaching
convergence criteria
------------------------------------------------------------------------
For more information see the NWChem manual at
http://www.nwchem-sw.org/index.php/NWChem_Documentation
For further details see manual section:[/quote]
|
|
|
AWC's:
2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC
