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**Submitting author:** @AlexBuccheri (Alexander Buccheri)
**Repository:** https://github.com/exciting/excitingtools
**Branch with paper.md** (empty if default branch):
**Version:** v1.3.0
**Editor:**…
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### Expected behavior
As part of a custom VQE implementation, I am calculating some gradients. The provided source code works up to `pennylane==0.26`
Output:
```
----------------
pennylane vers…
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Are mutiple spin states between reactants and products and ROHF allowed in NEB search?
Very Best Regards!
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Hi!
I was trying to get this [tutorial](https://jdftx.org/FixedPotential.html) with CUDA-backend on 4-V100 per node. I get into some strange errors related to cuSolver Ztrtri. I am not sure if the …
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Calculation of overlap integral related terms in xTB Hamiltonian. The aim is to calculate diatomic blocks (off-site elements) of matrix elements, usually containing up to three shells with angular mom…
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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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**Submitting author:** @Evmoerman (Evgeny Moerman)
**Repository:** https://gitlab.com/moerman1/fhi-cc4s
**Version:** v1.0.0
**Editor:** @rkurchin
**Reviewers:** @awvwgk, @wcwitt
**Managing EiC:** Arf…
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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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Unfortunately, the thread with this title has closed but I have a continuation on the topic.
When I changed the ion positions coordinates from fractional to Cartesian for exactly the same unit cell…
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When running psi4 under windows (version 1.4rc3.dev1, installed via conda) from within qiskit, the following error occurs:
```
File "C:\Users\user\Anaconda3\envs\qiskit-0-27-psi4-jupyter\Scripts\…