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As part of a NASA-funded project (sbpy), we will add a number of services to astroquery over the next three years. This list is just to provide a heads-up for everyone:
* [x] JPL Small-Body Databas…
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## *Repository Creation Request*
Use this to get your experiment repository created or updated on GitHub under Virtual Labs organization.
1. #### Coordinating Institute: IIITH
2. #### Approver’…
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Hi I am using the HOMO, LUMO function, but I found the conflicts online.
HOMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.nalpha()]
LUMO = scf_wfn.epsilon_a_subset('AO', 'ALL').np[scf_wfn.na…
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Project Lead: Tori Gijzen, Yuman Hordijk, Trevor A. Hamlin
Mentor: Nadine Spychala
Welcome to OLS-8! This issue will be used to track your project and progress during the program. Please u…
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# Abstract
![entanglement_with_atom](https://user-images.githubusercontent.com/44547826/69009836-d0bfcb80-099c-11ea-9914-f27b3d814c98.png)
Calculate entanglement entropies of orbitals and represent …
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Hey there!
When reading SMILES strings using PIKAChU, @Mar-Gol ran into the following problem:
### Minimal example for reproduction:
```
>>> smiles = 'CCOC1=CC2=C(C=C1)S(=O)C(=C2C3=CC=CC=C3)C(…
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Hi all,
I am looking for a way to estimate or quantify the atomic orbital contributions to a given 4-component molecular orbital in the relativistic regime.
The mo_comps tool appears to be incom…
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Is it possible to extend the support for ORCA pacakage?
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It seems the Orbitals class is more popular than we had first anticipated. @FarnazH and @kumrud are both using it in downstream projects (or reproducing functionality from it) by itself.
It might …
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I have a question regarding the dual plane wave basis.
In my understanding I can create a Fermionic hamiltonian describing the electronic structure in a periodic material, on a discretized grid, wit…