Paul W. Ayers
Paul W. Ayers
Right now we, [in the spirit of Henry Ford](https://en.wikipedia.org/wiki/Ford_Model_T#Colors), support writing input files for any quantum chemistry software "as long as it is Gaussian." We have something for Orca, and...
@vcanogil suggested that we should also support a *.mol file. Links to the detailed file specification are below, but this should be *very* easy I think, because we already support...
For machine-learning of potential energy surfaces, we need the electronic energy and gradient, but many electronic structure theory packages return only the total energy (including nuclear-nuclear repulsion) and its gradient...
We should support 2-electron reduced density matrices from PySCF and PyCI. Some (very old) work on 2-electron reduced density matrices was done by @matt-chan it seems: https://github.com/theochem/iodata/pull/23 It would be...
In the MolecularOrbitals class, there is an issue for alpha and beta occupations. When the occupations are nearly integers (very close to 0, 1, and 2), then the present rule...
We should consider supporting the NOMAD databases JSON format. There are several advantages to this format, mostly its native interoperability with the NOMAD database and the large number of parsers...
@fwmeng88 should we add a tutorial on how to compute the distance between molecular structures/isomers, along the lines of what is done in the project with @rayhe88 and @nick6618 .
The Procrustes method can be solved where the transformation is a Toeplitz matrix http://dx.doi.org/10.1155/2013/696019 I don't know any applications of this, so I consider it low priority. But it does...
Analogous to what was done with k-opt, we should add functionality to optimize a user-specified function over the set of doubly-stochastic matrices. (Doubly stochastic matrices are nonnegative matrices that have...
In chapter 7.5.2 of *Procrustes Problems* by J. C. Gower and G. G. Dijksterhuis an algorithm for 2-sided orthogonal Procrustes is presented. This generalizes the current treatment, which requires that...