| 10:58:43 AM PST - Tue, Feb 3rd 2015 |
|
I would like to calculate the dipole moment of a molecule using MP2 (as well as force components on each individual atom) and output the result to some simple text files. However, what I want to avoid is having NWChem writing lengthy output to slow the cluster's performance due to I/O. Currently I output the forces to a file using the python module, but I wonder if I could do something similar (or better) for dipole moment?
Thank you
|