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I use the Density cube file for further calculations, and in that further calculations the cube file sanity is checker by summing op the total number of electron based on the densitygrid. Sometimes I …
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**Submitting author:** @hema-ted (He Ma)
**Repository:** https://github.com/hema-ted/pyzfs
**Version:** v1.3
**Editor:** @dfm
**Reviewer:** @xwang862, @malramsay64
**Archive:** 10.5281/zenodo.3728346
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If I have a molecular orbital label with an underscore as in Gunter's NTO program, MO selection with integer or boolean arrays fails due to `mo_spec.get_spinstate()`.
```
>>> qc.mo_spec.get_sym()…
vpohl updated
5 years ago
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Hello Prof. Toru,
Can you please tell me how to extract energies of molecular orbital at HF and CASSCF level of theory.
Thank you
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Hello,
I tried to simulate the STM image with the output of CP2K, I tested the example in "4N-coronene" which can perform and give the simulated image, but for my system, the code can't perform well …
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Hi there,
Just a minor feature request here. It's really nice to have for each basis set the `mol.ao_labels()`, I wonder if it would be possible to have an equivalent `mo_labels()` after Hartree-Fock…
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This problem was already mentioned in passing here: https://github.com/psi4/psi4/issues/662#issuecomment-475861476
This is a simple example input file showing the problem:
```
molecule {
H
…
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**Describe the bug**
When adding molecular orbitals I get the error:
`TypeError: unsupported operand type(s) for *: 'numpy.ndarray' and 'Categorical'`
in the basis.BasisSet.primitives and functions…
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A question for the PySCF team, are there plans to implement (or have someone already implemented) relativistic ECPs with a spin-orbit contribution, for example using Stuttgart's form? I am interested …
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Testing CP2K (naively) with ELPA-2018.11.001 results in completely different (and very likely wrong) values and/or IEEE_UNDERFLOW errors:
Example:
```
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