Mon, 28 Aug 2023 08:45:03 +0200

karolina.csv

@@ -2003,6 +2003,7 @@ xorg-macros/1.19.3-GCCcore-11.3.0,1
 xorg-macros/1.19.3-GCCcore-12.2.0,1
 xprop/1.2.5-GCCcore-10.2.0,1
 xprop/1.2.5-GCCcore-10.3.0,1
+xtb/6.5.1-foss-2022a,1
 Xvfb/1.20.11-GCCcore-10.3.0,1
 Xvfb/1.20.9-GCCcore-10.2.0,1
 xxd/8.2.4220-GCCcore-10.3.0,1

karolina.md

@@ -113,6 +113,7 @@
 | [Wannier90](http://www.wannier.org) | A tool for obtaining maximally-localised Wannier functions |
 | [WIEN2k](http://www.wien2k.at/) | The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. |
 | [XCFun](https://xcfun.readthedocs.io) | Arbitrary order exchange-correlation functional library |
+| [xtb](https://xtb-docs.readthedocs.io) | xtb - An extended tight-binding semi-empirical program package. |
 
 ## Compiler