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I was under the impression that the NIST CODATA is in the public domain, but I could not find any good pointers to that on https://www.nist.gov/srd. The only thing I could find is https://www.nist.go…
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(originally by @fgeorgatos)
most of the content on this has been shamelessly copied^H^H^H^H^H^H borrowed from:
https://openwiki.uninett.no/metacenter:reference:noturcpe
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Lightly edited discussion, migrated from slack:
@avirshup:
> [...] we're trying to limit the scope to _3D geometry-based_ computational chemistry. So we'd like this file format to support MD, dockin…
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## Description
Improve API and tests and code utilities of the existing Model Hamiltonian package.
## :books: Package Description and Impact
In many cases, the true many-electron Hamiltonian is …
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As a force field developer and quantum chemistry user, I often find myself working with collections of structures (conformations) and associated energies. This could be useful for torsion drives in 1…
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Hello:
I have a MODEN file generated by MOLPRO in which the MOs are represented in Cartesian AO basis (e.g., 6 basis functions for d orbitals). Although MOLPRO works with a spherical basis but prints…
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Currently the SAD guess is read from 2 files:
- The basis set file in DALTON format (I believe) in `O.bas`
- The atomic density in `O.dens`
The two can be unified into a single JSON file `O.json` t…
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Is anybody working with SLURM implementation of openmopac for using clusters (boost + openmpi support)
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- [x] I believe this to be a bug with Open Babel
- [ ] This is a feature request
## Environment Information
Open Babel version: 3.1.1
Operating system and version: Ubuntu 20.04 LTS
## Expecte…
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