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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': ''…
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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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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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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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When I calculate O2 BSE, I get wrong results of GW energy
```
------------
G0W0 results
------------
Molecular orbital E_SCF (eV) Sigc (eV) Sigx-vxc (eV) E_GW (eV)
…
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He_basis = bse.get_basis(name="aug-cc-pvtz", elements=['He'])
bse.manip.extend_dunning_aug(He_basis, level=2)
I got the following error:
"RuntimeError: Smallest exponent is not completely uncontr…
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Hi folks, thank for the nice library! I think I've found a GPL issue in the code that I wanted to check with you:
`basis_set_exchange/writers/molcas_library.py` imports `unidecode` on line 6. Sadly…
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With `ENABLE_bse`, BSE tries to install in the wrong place
```
[ 11%] Installing Psi4-detected BLAS/LAPACK
[ 11%] Performing build step for 'bse_external'
-- Install configuration: "Release"
[ 11…
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Addressing an email about how to use the BSE implementation of AutoAux on an orbital basis read from file, I realized that the file readers don't fill in all the fields.
For reference, here's the c…
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A lot of the basis sets that were imported from the old basis set exchange lost their references; the same appears to hold for the sets imported from ccRepo.
While it is every author's responsibili…