Molcas Forum

andrewshyichuk

Member

Registered: 2020-02-13

Posts: 94

SINGLE_ANISO ZEEMAN

I write this post to place information out there, but also as a lazy pull request.

The request: dear developers, please update manual accordingly.

When calculating Zeeman splitting using SINGLE_ANISO (the dependence of energy levels on the applied filed), the procedure is to use keyword ZEEM.
It will calculate levels using field steps defined by HINT.

Currently, keyword ZEEM is not in the manual, Google AI does not know it, had to use ChatGPT and manual code analysis to find out.

The syntax is:
ZEEM
N_directions
x1 y1 z1
x2 y2 z2
....
xN yN zN

N_directions is integer, other are floats. Note that vectors must be unit, x^2+y^2+z^2 = 1. The code allows for a +-0.005 margin.