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Dear all,
could you describe to me exactly which specta are being computed in these likelihood functions: is this the total real space matter spectrum (as would be evaluated using the convenient f…
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Hi. I'm trying to use nwchem 7.0.2 with default ga-5.7.2, running under intel oneapi mpi(2021.4.0) in Ubuntu 18.04. At first it worked just fine, but when I run parallel jobs at a time, some jobs will…
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Dear xTB developer:
Thank you very much for taking the time to read my error.
I want to use the pbc of xtb6.3.2.
According to the instructions of the help document, I created a "coord" file
_$…
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Thanks for your scripts.
I change geometry of grating to a gold sphere by re-writing the script.
```
r = 0.2
geometry = [mp.Sphere(material=mat,
center=mp.Vector3(),
…
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It seems that `tinker9 minimize` does not work as expected when `neighbor-list` is turned on in the keyfile. I believe in the base version of Tinker, the presence of `neighbor-list` does not affect th…
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Add in borehole resistance calculation using Claesson and Javed (2019) for double u-tubes.
@MassimoCimmino Do you have any comments on this or how it differs from what you already have in the packa…
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@eugvas Is it possible to access a multipole potential's coefficients in python (or even to save the coefficients to a file)?
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* Advertised Version: 1.4
* Continuous Version: 1.4
* Release Date: 08 03 2021
* Documentation: http://psicode.org/psi4manual/1.4.0/
* Availability: Public, GitHub source, CMake build, [Conda bina…
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Dear shankar,
I am currently using jDFTx to test a series of charged slabs (like Pt-111/IrO2-110) to calculate the Grand canonical potential. But I found some problems.
The first one is that t…