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**Defect Description**:
In all the pages of "Huckel Molecular Orbital Theory" experiment, in the URL numbering for this experiment is given as exp8. Where as this is the 5th experiment in the list.
*…
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**Defect Description**:
In the Quizzes page of "Huckel Molecular Orbital Theory" experiment, Cancel button is not provided. Need to provide the Cancel button in order to reset the options in case if t…
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**Defect description :**when we click on hyperlink 'see in main theory' given under 1)ethylene2)butadiene3)benzene4)cyclobutadienean error is displayed**steps to reproduce the issue:*** click on iiit…
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Hello, I am a teacher and use MolCalc.org regularly during classes to explain molecular orbital theory. First let me thank you for creating such an practical, well-designed, and effective tool. I grea…
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Many atomic-orbital codes such as [ADF](https://www.scm.com/product/adf/) and [FHI-aims](https://fhi-aims.org/) solve Poisson's equation numerically with the scheme of Becke and Dickson from [J. Chem.…
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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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# 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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Describe data for clarity and sharing
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I used the following code:
```
from jarvis.db.figshare import data
d = data('qm9_std_jctc')
```
The 1st data in QM9 dataset obtained from JARVIS:
```
{'mu': -1.77790756800166,
'alpha': -7…
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We should know of other codes (and their file formats) how they order segmented SP basis functions (in case they are not working with generalized contractions). See #39 for an example. PySCF reorders …