| 2:29:37 PM PST - Mon, Mar 4th 2019 |
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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?
Thanks!
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