Questions tagged [xtb]

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

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3 votes
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How to calculate Gibbs free energy of a reaction involving cations using GFN2-xTB (via ORCA)

I am trying to compare the Gibbs free energy of reactions such as: A + 4K(+) --> B(4+) A + 4Na(+) --> C(4+) A + 4Li(+) --> D(4+) A + 4Ca(2+) --> E(8+) A + 4Mg(2+) --> F(8+) In these ...
P Teeuwen's user avatar
  • 131
4 votes
1 answer
53 views

What is the significance of xtb message: Interaction energies are not physical?

I have been exploring xtb and used it to run docking on an ion pair. I get the message at the end in the .log file. The xyz files of input structures were obtained from Gaussian output files. Is there ...
bhopshang's user avatar
  • 233
4 votes
0 answers
66 views

Is there a computationally-accessible metric of "reactivity" in the medicinal-chemistry sense?

Occasionally a med-chemist will remark that they think a particular molecule has a 'reactive centre' and so should be de-prioritised (in the context of hit- and drug- discovery). Leaving aside known ...
lewiso1's user avatar
  • 936
3 votes
2 answers
417 views

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 ...
Camps's user avatar
  • 23.3k
13 votes
0 answers
517 views

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

I am working on a project involving water clusters with ions in them. One of the problems that I ran into quite early on was that good forcefield parameters are not available for highly charged ions ...
S R Maiti's user avatar
  • 6,841
7 votes
1 answer
284 views

How is LUMO occupancy different from zero in XTB calculation?

I run some calculations using xTB. From one of the outputs I got: ...
Camps's user avatar
  • 23.3k
12 votes
1 answer
704 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 ...
Martin - マーチン's user avatar
12 votes
0 answers
252 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 ...
Camps's user avatar
  • 23.3k
10 votes
1 answer
360 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 ...
Camps's user avatar
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