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https://xtb-docs.readthedocs.io/en/latest/contents.html#xtb-in-other-quantum-chemistry-programs
cp2k has an xtb implementation since version 7.1
https://www.cp2k.org/version_history
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I'm enjoying using the 3D viewer in dash-bio, but I have one question.
Seeming as the 3D viewer is taken from the react wrapper of 3dmol.js, I was wondering why the `shapes` and `isosurface` featur…
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I see some open questions regarding which research is reproducible and which is not. Here are some hypothetical edge cases:
- My code is platform-specific assembler and can be run only on the blue gen…
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# We need a code name!
The next Eth2 major upgrade (a.k.a hard fork) was tentatively named "*HF1*" in [the current spec](https://github.com/ethereum/eth2.0-specs/blob/0fd0db1ffc219e8686497874d975e1…
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Molpro has two minimal basis sets that do not seem to be widely available in other programs: MINAO and its sibling for use in combination with ECPs. As far as I can tell, they have never been publishe…
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I think Turbomole can be added to the list of quantum chemistry programs that are interfaced to xtb. It's available in version 7.4.1.
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In order to more easily judge how Fortran developers actually use Fortran in real production codes (this can be useful for issues like #25), let's maintain a list of popular open source Fortran projec…
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This proposal will extend object initializers to allow assignment of readonly fields and get only auto-implemented properties.
- [X] Proposal added
- [ ] Discussed in LDM
- [ ] Decision in LDM
…
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Hi,
I've been trying to calculate the energies of monoatomic compounds. All of the atoms ran successfully, except for hydrogen with multiplicity 2.
My in-file:
```
molecule mol_atomic_hydrogen…
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I am outlining some key points mainly for the purpose of quality control and the efficiency of operations. Please comment missed points below, and I will update them back here. To make it as short as …