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How to extract BSE derivatives data. getting error if i use
exchange_code="BSE"
{'Success': '', 'Status': 500, 'Error': "Exchange-Code should be either 'nse', or 'nfo' or 'ndx' or 'mcx'"}
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When I calculate O2 BSE, I get wrong results of GW energy
```
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G0W0 results
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Molecular orbital E_SCF (eV) Sigc (eV) Sigx-vxc (eV) E_GW (eV)
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Dear west team,
I have a question about the BSE in West.
I tried to use "localization: N " when running the wbse_init.x and then do wbse.x for BSE spectrum.
But the Error message shows:
…
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Updating to current master and trying to import BSE throws an error
```
$ python add_et.py
Traceback (most recent call last):
File "/usr/lib64/python3.12/importlib/metadata/__init__.py", line 39…
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Currently the segmented image is based on the high resolution BSE image but there are many times where I need a decent resolution BSE image (e.g. 1 micron per pixel or better) but don't need a corresp…
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Bse run (same inputs) with ```BSEprop= "photolum"``` crashed with array mismatch between ```BS_T_grp(i_T_g)%dipoles_opt(:,i_T,1)``` and ```PL_weights(:)``` in file https://github.com/yambo-code/yambo/…
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This issue is meant to be a thread for discussion about the calculation of the Coulomb potential within the analytical model approach.
This problem concerns also the class `TB_dipoles`.
@stevenbos12…
rreho updated
2 weeks ago
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Trying to run a fluorine-containing molecule (HF) with wB97X-3c in Psi4 1.9.1 results in the following error:
```sh
psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to fin…
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If one emits, e.g., the cc-pVDZ basis set for oxygen for NWChem or PSI4, enabling or disabling the "Optimize General Contractions" option will cause 8 or 9 non-zero primitives to be produced for the f…
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For basis set 6-31G** of H atom, `manip.autoaux_basis` produces two d shells:
```
manip.autoaux_basis(api.get_basis('6-31G**', 'H'))
...
{'function_type': 'gto_spherical',
'region': ''…