Molcas Forum

131030015

Member

Registered: 2017-10-17

Posts: 3

How to include charge in the input?

Hey Guys,
I have generated the charge on Pt (111) layer and now I want to generate an external electric field using 2 layers of opposite charges(with my molecule in between) but I don't know how to include charges in the input? Can anyone of you please explain in detail as I am very new to this software?

Thanking you in anticipation.

Ignacio

Administrator

From: Uppsala

Registered: 2015-11-03

Posts: 1,087

Re: How to include charge in the input?

Use the XField keyword:

&GATEWAY
  Coord = ...
  Basis = ...
  Group = ...
  XField = n 0
    x1 y1 z1 q1
    x2 y2 z2 q2
    ...
    xn yn zn qn

where n is the number of charges, x1...xn, y1...yn, z1...zn are the coordinates of the charges in bohr (or in ångström if you specify the Angstrom keyword), and q1...qn are the charge values in e. If you use symmetry, note that the charges must obey the same symmetry as the molecule, and you specify only the symmetry-unique charges.

131030015

Member

Registered: 2017-10-17

Posts: 3

Re: How to include charge in the input?

Thanks a lot.