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Hi all,
Beginner user of PySCF here, getting a little lost in the documentation and the features.
Is it possible to calculate absolute NMR shielding with spin-orbit coupling contributions in PySCF…
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Dear Shankar!
I performed some basic single point computations on C and N atoms, and studied their chemical potential as the function of the deviation from the number of electrons in neutral case. …
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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…
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使用 javascript 写一个求解 [Kohn–Sham equations](https://en.wikipedia.org/wiki/Kohn%E2%80%93Sham_equations) 的库
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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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Assume I have the electron density represented as the expansion coefficients under an DF auxiliary basis (which come from machine learning prediction). Although the kinetic energy cannot be evaluated …
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Hello, I am learning the equivariant Hamilton, and I have several questions.
(1) I am a few confused about how to choose a proper cutoff. When I use abacus to perform scf for graphene with 7 Bohr orb…
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**Describe the bug**
QMCPACK produces spin-asymmetric results (as seen in the self-healing estimator) from a spin-symmetric wavefunction.
The system is AFM CoO (4 atom cell). A multideterminant…
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Hello devs,
When running hybrid calculations, especially with ADMM, its common to run into the following warning:
> *** WARNING in hfx_energy_potential.F:592 :: The Kohn Sham matrix is not ***…
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Hello,
your idea to create an educational version of a DFT solver is great and so is your
style of coding and the explanations in the code!
Did you follow any literature when programming the code…