Dear nwchem team,
I was wondering whether it is possible to run rodft calculations with fractional number of electrons. For example, the calculation for C atom (I used the input file given as an example in the documentation) runs without problems with odft, whereas the calculation with rodft-cgmin gives the following error:
------------------------------------------------------------------------
grid_quadv0: rtdb_get pstrace failed 1
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
17: task dft energy
------------------------------------------------------------------------
------------------------------------------------------------------------
An error occured in the Runtime Database
------------------------------------------------------------------------
Thanks
|