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![image](https://user-images.githubusercontent.com/1053245/142651171-72b94bf5-758a-4e41-8d9c-6f7b60d5e600.png)
The following cells of the notebook (including the actual simulations) work fine, so i…
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Dear Dr. Bruneval,
is it possible to bind exchange-correlation functional of interest from LibXC (e.g. wB97X) to MolGW ? What is needed to do for that ?
Thanks in advance,
Anton
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Because of the change to PySCF version, the version of h5py was not compatible.
The error message was:
```python
Traceback (most recent call last):
File "main.py", line 15, in
from p…
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**Submitting author:** @Evmoerman (Evgeny Moerman)
**Repository:** https://gitlab.com/moerman1/fhi-cc4s
**Branch with paper.md** (empty if default branch):
**Version:** 1.0.1
**Editor:** @rkurchin
*…
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A while ago a discussion about API change leads to the adding of physical units explicitly for each parameter. #291
This leads to a new feature where parameters belongs to the same force field type…
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Interestingly, it embeds the "iso committee identifier" inside
The pattern is `{committee / working group} N{number}`
The general pattern for committee can be:
- "{org}/{tc-type}{/}{sc-number}.…
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Hello, awesome project here!
I'm a complete beginner when it comes to quantum computational chemistry, but I'm interested in predicting spectra of organic molecules and so was excited come across y…
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## Description of bug / unexpected behavior
trying to set up logging in a config file fails
## Expected behavior
logs written to a file
## How to reproduce the issue
Code for reproduci…
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I used Psi4 to calculate the energy of molecules in Conformer Benchmark dataset ( https://github.com/ghutchis/conformer-benchmark/ 702 molecules, each molecule has about 10 conformations).
I tried …
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This probably never comes up when using "regular" PDB files but when solvating a protein (usually with water) it frequently happens that the number of residues exceeds 9999. At first I thought there w…