Questions tagged [xtb]

Questions about or related to XTB, the semi-empirical (extended) tight-binding software.

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7
votes
1answer
227 views

How is LUMO occupancy different from zero in XTB calculation?

I run some calculations using xTB. From one of the outputs I got: ...
13
votes
1answer
226 views

How to calculate and plot localised orbitals with xTB?

The question is similar to How to calculate/plot molecular orbitals with XTB? Hence we can produce molden files from xTB calculations, which include the molecular orbitals. How do I proceed to get ...
6
votes
0answers
57 views

How to plot the electrostatic potential calculated with XTB?

Following this question, I am interested now in plotting the electrostatic potential as calculated with the XTB program. I found how to set up the calculation but as a result, I got three files that I ...
7
votes
1answer
128 views

How to calculate/plot molecular orbitals with XTB?

I started playing with the XTB program (XTB is developed by Prof. Grimme group's, is based on tight binding and uses the GFN force field). Question: How can I calculate/plot the molecular orbitals? I ...