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From what I understand, these examples start the post-HF calculation from a set of PBE orbitals. They proceed on a fairly large number of GPU nodes, yet they begin with a very expensive HF SCF which m…
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Hi all:
My PySCF version is 2.2.1. When I calculate gradient with CASSCF program and use MWB53 ECP basis set for Eu, the program stops with error as follows after completing CASSCF calculation.
…
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This thread -- as a continuation of the discussion started in JuliaManifolds/Manifolds.jl#27 -- shall collect ideas and approaches to the Riemannian Gradient (for example employing tools like the `eg…
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### Describe your issue.
Greetings,
I think I encountered some bug in processing a 3D rotation matrix.
I tried to retrieve Euler angles, but they made the wrong rotation.
Even when I retrieve the…
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https://github.com/pkozlows/fci/blob/fddc0e2f127193eca0008c12dbac535acc959fb3/condon.py#L111###
So, it seems that I'm getting something wrong with my einstein summation notation in this if state. …
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How can I do a mode overlap from the tidy3d modesolver?
https://gdsfactory.github.io/gdsfactory/notebooks/plugins/tidy3d/01_tidy3d_modes.html#Bend-loss
CC
@momchil-flex
@twhughes
@flaport
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Hello,
I would appreciate your nice work!
But, unfortunately, there is an error during make
cmake was successfully done without any problems.
My env is like below
Ubuntu 20.04, ROS Noetic…
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I'd like to run RI-RPA calculations on a system involving Zr, C, O, H. The `BASIS_RI_cc-TZ` does not contain either TZ or QZ basis sets for zirconium, so I'm guessing that this means I will have to pa…
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The documentation string of `.schlegel_projection` reads:
```
Return the Schlegel projection.
* The polyhedron is translated such that its "center()" is at the
origin.
* The vertice…
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This is an issue to collect ideas around the linear vs quadratic vs cubic truncation when looping over the zonal wavenumbers $m$. With #127 we'll do
```julia
for m in 1:min(nfreq:mmax+1)
```
with…