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I am running some psi4 jobs which involve modifying the parameters DFT_VV10_B and DFT_VV10_C for various benzene dimer configurations. For several dimer configurations and several values of (b,c), I g…
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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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I use psi4 v1.7 to perform gradient calculations under the WB97M-D3BJ/DEF2-TZVPPD level. Most structures work fine, but I get the following error in some structures without a clear error message.
`…
njzjz updated
10 months ago
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I wonder whether HTESP can reproduce the Elastic Constants reported on https://next-gen.materialsproject.org, e.g., this one: https://next-gen.materialsproject.org/materials/mp-126?
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…
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### Details
The following error [Could NOT find Libxc (missing: Libxc_INCLUDE_DIRS] appears since #3623
. Although the kinetic energy cannot be evaluated …
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Dear mcfun developers,
I recently tried to use mcfun in pyscf to run some really simple dft calculation, but the energy I got is very unphysical. For a O2 molecule without any relativistic imposed, …