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**Description**
Related to #1048
When building a system with OPC water, if a user passed along a pre-charged water, they might end up with an unexpected set of partial charges in the resultant …
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I'm getting different solvation energies for water by using the xtb commandline interface and python interface.
Input:
```
3 …
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This is to keep record of the cases that failed during compilation of the Slater database so that we can fix them latter on.
FIXME:
- [ ] Compilation of the neutral species of Md, No and Lr fail…
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In obabel 2.3.x but also trunk:
partial charges are read correctly, e.g. from gamout but then
for anions:
reported net charge 0, e.g. in smiles
molecular multiplicit correct in report
atomic mult…
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### Describe the bug
For some inputs, xtb-python produces impossible outputs which are not handled as errors.
### To Reproduce
This is a script to demonstrate unhandled xTB errors for simple cube…
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Just to start the discussion....
Taking a look at the Gaussian NMR page, I see there are options for different gauge origins and methods. Do we parse all of them, similar to how we handle atomic char…
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This might already be implemented, however... many applications require the evaluation of atomic overlap matrices
$$ S_{\mu \nu}^{A} = \int w_A({\bf r}) \chi_\mu ({\bf r}) \chi_\nu({\bf r}) {\rm d}…
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Dear developers,
I tried to calculate charge distribution of positively charged molecules using espaloma charge v 0.0.8 from pip distribution, but the resulting partial atomic charges always sum to …
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I don't think this is necessarily high priority, but it was the source of some confusion in some discussions I'm having with the RMGDFT developers who have added the capability to use our XML format f…
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Consolidate https://github.com/psi4/psi4/blob/master/psi4/src/psi4/fisapt/local2.cc into https://github.com/psi4/psi4/blob/master/psi4/src/psi4/libmints/local.cc
The goal is to get straightforward …
hokru updated
2 years ago