Author Topic: How does NumForce generate mos files for single point calculations?  (Read 3180 times)

evgeniy

  • Sr. Member
  • ****
  • Posts: 110
  • Karma: +0/-0
Dear Developers and Users of TM,

I wonder how the NumForce script generates mos files
for single point calculations at displaced geometries.
Is it possible to make Numforce use an mos file with
better (almost converged) MOs?

Many thanks!

Best regards,
Evgeniy

antti_karttunen

  • Sr. Member
  • ****
  • Posts: 216
  • Karma: +1/-0
Re: How does NumForce generate mos files for single point calculations?
« Reply #1 on: January 28, 2015, 08:09:13 AM »
Hi,

First, NumForce converts the MOs at the original geometry to C1 symmetry. Then, these MOs are used as an initial guess for the displaced geometries (for details, see the script "runsingle", which runs the actual displacement calculations). So, I don't see any obvious options for further optimization in this respect.

Best,
Antti