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Hi,
I'm currently experimenting with some integrals for implementing [GOSTSHYP](https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c01212) in `pyscf`.
For that, I need to build a custom "fakemol" and ba…
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From the other issue, it seems that you are working on saving strategies, aggregate reports for flops and play vs GTO solution on "random" flops. Considering those, it would be great if there was an o…
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Dear PYSCF Users.
I want to calculate excitation state by EOM-CCSD with (T) correction.
For ground state, we set
from pyscf import gto,scf,cc
mol = gto.M(atom='Be 0.0 0.0 0.0; H 0.0 …
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@ChrisTimperley Have you ever tried using this package to transform `JSON` files into `Dict`: https://quinnj.github.io/JSON3.jl/stable/#JSONTables.jl I am having trouble because my `JSON` file is nest…
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When creating a `UCJOpSpinBalanced` operator from t_amplitudes, passing the interaction pairs does not result in a smaller number of parameters. It seems like the interaction pairs are overridden.
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From [discord](https://discord.com/channels/485586884165107732/903647230655881226/1050436722296619108):
> is there a way for gto to output the current tag for HEAD? (edited)
> well, I know it's …
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I'm interested in enforcing that model versions are assigned to "lower" deployment environments (closer to dev) before they are allowed to be assigned to "higher" environments (closer to prod). I've d…
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Sendkeys is not sending the all the keys to the device on iOS (iPAD):
When I am using the below method to send the characters, it types it as "ACDEFG" or "BCDEFG", etc. One of the characters will a…
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Hello! I just know how to use MOs calculated by HF in AVAS. But I don't know how to use nature orbitals as MOs in AVAS. How should I change the code? Thanks a lot!!!!
I try to use following code …
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When exporting (I use JLCPCB) the paste layers are not exported. Can you please add support for the paste layers.
```py
layers = [
[ pcbnew.F_Cu, 'F_Cu' ],
[ pcbnew.B_Cu, 'B_Cu' …