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The Lib folder is full of useful classes which could be reorganised in the following folder structure. This could be useful for new contributors to easily identify the module they can start contributi…
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The input data for LDAs and GGAs can be evaluated faster with the help of Coulomb fitting.
First, instead of evaluating the density in the orbital basis
$$ n({\bf r}) = \sum_{\mu \nu} P_{\mu \nu…
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Alexander Edström, Danila Amoroso, Silvia Picozzi, Paolo Barone, Massimiliano Stengel
> Curved magnets attract considerable interest for their unusually rich phase diagram, often encompassing exoti…
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Hi, very nice project. Very nice to be able to try out the adaptive CC(P;Q) method and others in an easy way.
I was curious whether it would be possible to get the CC natural orbitals in the AO bas…
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I noticed the package [Hetero2d](https://github.com/cmdlab/Hetero2d) which has the following [Package Description](https://github.com/cmdlab/Hetero2d#package-description):
>
> The 2D-substrate he…
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Currently `properties("B2PLYP")` will give back a result; however, this result will incorrect due to the lack of accounting of the MP2 density matrix as well. Short term we need to block these functio…
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I am using LRHOION=.TRUE. and LRHOB=.TRUE. tags to generate RHOION and RHOB file. I think they are writing the information of counter-ion concentration and bound charge concentration in the electrolyt…
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The VSF survey identified the following topics for the possible workshop (unfiltered). Shall we act on any of these, and if yes with which priorities?
- Polaritons/light-matter interactions
- Quo …
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I'm more than happy to improve the spec and/or the [`avogadro-cclib` plugin](https://github.com/OpenChemistry/avogadro-cclib)
One thing I note, is that the metadata is really inconsis…
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Hi,
I noticed the pyzfs package is based on wavefunction analysis, hence I post my following question relevant to wavefunction analysis. See following for more info.
See the notes from [here](ht…