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Hi everyone,
I'm currently working on visualizing 4-component SCF molecular orbitals. I've attempted using both molden and cube file formats, but both seem to require real numbers. Converting compl…
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Create endpoint for calculating the density matrix for a given molecule using the molecular orbital coefficients in a SCF calculation.
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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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The current Yaehmop features only support band structures.
https://github.com/psavery/avogadro/tree/yaehmop
Supports:
- [ ] density of states
- [ ] band structures
- [ ] partial density of …
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Mathematica offer at https://github.com/joySUSY/MathGPT a openai-plugin for precise mathematics. Macsyma - for example is an open-source ([sourceforge](https://maxima.sourceforge.io/)) which is also …
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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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**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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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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I have a working prototype in Jmol now. Very simple to test.
Just:
1) download and unzip the [Jmol latest release] (https://sourceforge.net/projects/jmol/files/latest/download?source=files)
2)…
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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…