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**Describe the bug**
For an identical system, when only switching orders of coordinates, the DFTB+ results with solvation effect, including charges, energies are different. This only exists when usin…
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I am a contributor to the [ASE](https://gitlab.com/ase/ase) project, which has a re-implementation of both the server- and client-side i-PI API. The i-PI protocol has been extremely helpful for users …
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A research group from the Dept of Chemical Engineering want the Amsterdam Modeling Suite installed on Young. This is commercial software and will need to be set up as a reserved application. It also r…
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Note, however, the latest version of the dftbplus Spack package only supports up to dftbplus v19.1, which is quite old now. Moreover, the newer versions of dftbplus have changed their build options an…
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Dear professors
Can XTB develop a interface with GRRM, using the speed of XTB will greatly improve the calculation efficiency. Thanks
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Thanks for providing this package!
I want to try out [molgym](https://github.com/gncs/molgym) using this great semiempirical package, and noticed the following build issues:
1. compiling with in…
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Hello Sebastian,
I have the feeling like you went through the trouble of doing a full interface rewrite?
I had attempted a Fortran interface a few years ago, but never completed it: https://gith…
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I use python-API of xtb for optimizing a metal-oxide system(pbc), the code is following:
```python
from ase.optimize.lbfgs import LBFGS
slab = read('POSCAR.vasp', format='vasp')
slab.calc = XTB(…
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In subroutines like PAIRPOTTAB, the part for determine which pair potential to use is like this:
```
DO K = 1, NOPPS
IF ((ATELE(I) .EQ. PPELE1(K) .AND. ATELE(J) .EQ. PPELE2(K)) &
…
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**Describe the bug**
External charges do not correctly couple to states which by symmetry should be affected by atomic dipole (and presumably quadrupole) terms.
**To Reproduce**
Simulate a planar…