Parameters extraction from NWChem output

From NWChem

Viewed 719 times, With a total of 0 Posts
Jump to: navigation, search

Just Got Here
Threads 3
Posts 4
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


Forum >> NWChem's corner >> NWChem functionality



Who's here now Members 0 Guests 1 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC