.hess file - mass-weighted? units?

From NWChem

Viewed 24 times, With a total of 0 Posts
Jump to: navigation, search

Clicked A Few Times
Threads 7
Posts 9
Hi all,

I recently generated the hessian using the following lines in the nwchem input file,

set gen_hess:actlist 1:28
set hessian:compress .true.
task dft hessian numerical

The .out or .hess files unfortunately do not mention if the hessian matrix elements are mass-weighted and the units, and so I am wondering if the unit of the elements in the .hess file is hartree/bohr^2, and if it is not mass-weighted?


Forum >> NWChem's corner >> General Topics

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