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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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It is extremely common to have optional dependencies in Fortran projects (see the examples section at the end of this description).
The way Cargo handles it is described in here: https://doc.rust-l…
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Dear Developers and Users,
I would like to compare the electronic parameters generated from various functionals. But I have ran into some errors in using both LDA and GGA functionals.
About cod…
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Dear developers,
Do you have any plans for implementing double-hybrid density functionals in the near future?
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In the standard GNU Make, the build system's efficiency lies within the nice DAG that ensures that a file is not re-created if it already exists.
A modern take on this may be that a git-commit's ha…
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I think we should come up with some Markdown notes that formalize the process of creating and running test inputs, and in the process also implement some standards that each test job should follow. Th…
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Hello, everyone. I need to have access and freedom to work with the A and B matrices from coupled-perturbed KS. So, I'm trying to use the following code together with the CAM-B3LYP functional for stat…
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Test case 32 from the FH51 subset of [GMTKN55](http://www.thch.uni-bonn.de/tc.old/downloads/GMTKN/GMTKN55/FH51ref.html) computes the isomerization energy between H2C-C5-CH2 and heptatriyne. So as to n…
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Geom looks reasonable, and the calculation performed with the ghost atoms as *real* atoms goes just fine. Just this portion of the counterpoise-corrected intene goes off the rails.
I've tested in b…
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Hello pyscf developers,
(PySCF/1.6.3)
To do gap estimation, my periodic EA-EOD-CCSD calculations stop for higher k-points (such as 1x3x3 and 2x2x2) tested with different basis sets. System inclu…