Fanwang Meng

`e3fp` for diatomic molecules

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Thanks for making this nice tool for the community. I got problems with computing the e3fp fingerprints for diatomic molecules, such as H2, O2 and CO. Here is the corresponding...

Extract some information from results of `opt` and `scrf` Gaussian jobs

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I am working on a project that requires the following information from geometry optimization result (log file) using Gaussian 16, - dipole (line 20341-20342 in test_opt.log) - electronic spatial extent...

Support of non-standard basis set for Gaussian

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Even the latest version of Gaussian will require the user to input exactly a non-standard basis set for the atoms in a given molecule, but give all the basic set...

This is a reminder to myself about updating the documentation.

positive semi-definite Procrustes problem

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This positive semi-definite Procrustes problem is trying to More details can be found at [Woodgate, K. G. (1993, December). A new algorithm for the positive semi-definite Procrustes problem. In Proceedings...

Add `pdsp` to documentation

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This PR does a few things for documentation, - [x] Fix header level for accessing translation and scaling information - [x] Add and fix documentation for `psdp` module

Add support of 1D, 2D and 3D molecular structures

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This is a long-term goal and it's mentioned in https://github.com/theochem/DiverseSelector/issues/55. Do you mean having 1D (SMILES), 2D or 3D structures as input for Procrustes, and then `Procrustes` would compute the...

An alternative way of solving rotational Procrutes problem

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An interesting paper proposed to solve the rotational Procrustes problem without SVD, [J. Geom. Symmetry Phys., 53, 21–53, 2019](https://projecteuclid.org/journals/journal-of-geometry-and-symmetry-in-physics/volume-53/issue-none/Characterization-and-Computation-of-Matrices-of-Maximal-Trace-Over-Rotations/10.7546/jgsp-53-2019-21-53.short). We can support this in the next major release.

Support of missing values for generalized Procrustes analysis

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When performing generalized Procrustes analysis, it is very likely to have missing values in the configuration matrices. _Casper J. Albers_ and _John C. Gower_ proposed a strategy to deal with...

An Eigenvalue-Based Method for the Unbalanced Orhtogonal Procrustes Problem

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In our implementations, when two input matrices have different shapes (unbalanced), zero-padding is used to make them balanced. An alternative method is proposed in a recent SIAM paper, [LH Zhang,...