Questions tagged [xtb]

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

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3 votes
2 answers

How to merge two files (molecule structure and file property) into one?

I've run some calculations with the xtb software. From its output I got XYZ and MOL files ...
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11 votes
0 answers

Applicability of GFN-FF force field and other xTB methods for dynamics of ions in water

I am working on a project on water clusters with ions in them. One of the problems that I ran into quite early on was that good parameters are not available for highly charged ions such as $\ce{Al^3+}$...
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7 votes
1 answer

How is LUMO occupancy different from zero in XTB calculation?

I run some calculations using xTB. From one of the outputs I got: ...
  • 19.2k
12 votes
1 answer

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 ...
9 votes
0 answers

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 ...
  • 19.2k
9 votes
1 answer

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 ...
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