hi , 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://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
|