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Can you provide a dummy example to get atomic partial charges please for an AM1 simple case ?
this line Hf, Etot, Eelec, Enuc, Eiso, EnucAB, e, P, charge, notconverged in test1.py return charge b…
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### Environment
- **Covalent version**: 0.226.0rc0
- **Python version**: 3.10.12
- **Operating system**: Ubuntu
### What is happening?
When dispatching a `Lattice` with two `Electron`s in…
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For the PRESTA's BCA, when the electron approaches the boundary, it is not allowed to take a step longer than t_p (the perpendicular distance to the closest boundary), unless t_p becomes smaller than…
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Most of today's NodeRT users use it to call native Windows methods from Node.js or Electron. In order to do so safely in Electron's renderer process, NodeRT has to move to N-API or be otherwise made c…
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**Bug Description**
I noticed a discrepancy in the density cube files generated either directly with GFN2-xTB or with Multiwfn from the xtb-created `molden.input` file. Visual difference:
**T…
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Hello, I am a teacher and use MolCalc.org regularly during classes to explain molecular orbital theory. First let me thank you for creating such an practical, well-designed, and effective tool. I grea…
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Nowadays the scintillation yield is set by parameter in all our detectors. Although it is a fix number for electrons, in the discussion about NextFlex MR we realized that sometimes that parameter is c…
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Trying to run a hybrid calculation on a systems containing Lanthanide elements (specifically Dy and Er) I ran into an error:
```
internal error in SET_CORE_WF: core electrons incorrect
```
A…
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This is in the most recent `master` fb2eee08faca347444dc7bbf85de2d8792ccd6f2 and also MDT. You'll also need to check out the `visualization_json` branch of MDT, or this will throw an exception because…