| 12:54:44 PM PDT - Mon, Aug 19th 2013 |
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Hi,
I was wondering if it's possible to impliment cdft in the plane wave code version 6.3.
I tried to include the standard cdft line in the nwpw block but it wasn't recognised, maybe there's another way of doing it.
I also tried to use the ET module as follows for some orbitals generated by the dft module using cdft.
task dft et
but it generated an error. "Electron Transfer for DFT has not been implemented. NWChem will skip this task!."
The following input-line generates ridiculously large values for |Vrp| when used on orbitals generated by a dft block, so I want to implement et as a dft task to get more meaningful results.
task scf et
The problems concerning the use of et and dft modules in conjunction with one another have been discussed here before
http://nwchemgit.github.io/Special_AWCforum/st/id248/Large_couplings_for_ET_calcs....
and this post seems to suggest that the problem has been fixed, or at least patched.
http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2009/03/0007.RE:_NWCHEM_DFT_ET_module.
Help and/or information will be much appreciated.
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