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I would like to integrate this into Avogadro, and make use of it in a desktop application. In addition, this is wrapped, and used on a server to deliver to web clients using a RESTful API. We effectiv…
cryos updated
5 years ago
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**Describe the bug**
If the keyword smear is used with RODFT, occupation numbers in the Molecular Orbital analysis are non-sensical.
Energy values seem to make sense.
**Attach log files**
```
…
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Hello Rick
I am writing a package for quantum chemical calculations using the Monte Carlo method with python3 and [numba](https://numba.pydata.org/numba-doc/latest/user/5minguide.html)
While I w…
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**Is your feature request related to a problem? Please describe.**
I don't want to run CCSD calculation to obtain 1e and 2e integrals
**Describe the solution you'd like**
Provide the ability to o…
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The FCIDUMP format [1] seems to be rather popular for supporting implementations of exotic methods like FCIQMC. As noted in the [HANDE manual](https://media.readthedocs.org/pdf/hande/v1.0/hande.pdf),…
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**Is your feature request related to a problem? Please describe.**
When exploring a geometry optimization trajectory or a torsion scan, each molecule needs to be loaded separately which can become cu…
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ChEBI stands for chemical entities of *biological interest*. It's not clear why the top level contains groupings like p-block which AFAICT have of no interest to biologists
This leads to massively …
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When accepted.
arXiv:1701.04847
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The settings of numerical integration grids for molecular systems should be added to somewhere in NumericalSettings.
The angular grid scheme, the radial grid scheme, atom partitioning, and pruning …