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Hi,
I was comparing the DFT calculations of `PySCF` vs `Psi4`. Preferably, I wish to use `PySCF` as it has a better API in general. However, to my dismay, I discovered that `PySCF` could be as much…
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Hello Psi4 community,
I was trying to simulate a simple reference model, pentacene on two layers of NaCl but cannot get it to converge. I am posting here instead of the Psi4 forum, since it does not …
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**Submitting author:** @VHchavez (Victor Hugo Gonzalez Chavez)
**Repository:** https://github.com/wasserman-group/pyCADMium
**Branch with paper.md** (empty if default branch): main
**Version:** v0.9.1…
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Hi dear shankar，
I wanna use the tb09 exchange functional in my band structure calculations. is it possible in new version of JDFTX1.7.0 or not?
Best regards
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**Submitting author:** @VHchavez (Victor Hugo Gonzalez Chavez)
**Repository:** https://github.com/wasserman-group/pyCADMium
**Branch with paper.md** (empty if default branch): main
**Version:** v0.9
*…
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I have calculated the charge density using the GLLBs potential. Now , when I try to calculate DOS using the 'fix-electron-density' command in the input file, it says 'Potential functionals do not supp…
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Dear PySCF developpers,
I'm trying to get the exchange correlation kernel for a GGA pseudopotential (GGA_X_ITYH_PBE). However, the returned Vxc arrays contains some Nan values.
The same code for…
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Hello! Could you please explain me how does pyscf calculate exchange-correlation potential in GGA case? I analyzed code and it seems to me that pyscf uses only first-order gradients of xc energy densi…
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Hello,
I'm a developer at Schrodinger working on our QM engine, Jaguar. Recently I implemented wB97X-D3 and was using PSI4 to check my results. Interestingly, I found discrepancies in our SCF energ…
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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…