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I want to run torsion scans with Parsley and OpenMM on the OpenFF Substituted Phenyl Set 1. The JSON for the inputs are here:
https://github.com/openforcefield/qca-dataset-submission/blob/master/20…
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When creating an `OptimizationDataset`, I would expect `store_wavefunction` to get propagated into the generated QCSpecification. However, I don't think this is currently happening -- should it be?
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## Rough idea
The current schema does not yet have standardized method for specifying a Gaussian (or Slater) AO basis *that was used in a calculation* for a given molecule. **Just to be clear:** I'…
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I have an application that will be running a lot of xtb calculations. I don't want my main output to be clogged with a lot of output from xtb itself but instead would like to write this information …
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During #151, it was decided that the `basis` field in `AtomicInput` for the `OpenMMHarness` need not be specified. When not specified, it would be generated from the contents of `url` or `offxml`. Thi…
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**Is your feature request related to a problem? Please describe.**
Molpro input files are very complex, and depend on an imperative programming structure. For example, CCSD can only be performed afte…
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Large arrays (e.g. density matrices when using a lot of basis functions) may cause some efficiency issues. At the moment all arrays are represented as a list of (lists of ...) numbers. This has some l…
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This is what BSE gives for cc-pVDZ-PP Hf (QCSchema format, excerpted):
```
{
"angular_momentum": [
0
],
"coefficients": [
[
…
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Hello Psi4!
First of all, thank you for your hard work on improving the Psi.
This is not a bug report but rather a possible enhancement: we have recently developed a wave function format called [TRE…
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The only other issue I found like this is https://github.com/dftd4/dftd4/issues/124, which was blamed on CMake 3.17 or Cray. I am using GCC 11.4 on an Ubuntu 22 system, so I don't understand the prob…