-
### Example
Must install `qcelemental` first! Pardon that I'm not able to take the core issues and create a simpler example without this external package; however, this demonstrates the core proble…
-
The parameters file for dftd3 has three-body scaling all defaulting to s9=0.0 or `off`, https://github.com/dftd3/simple-dftd3/blob/main/assets/parameters.toml#L5-L9 , and that's what gets returned fro…
-
I'm compiling this project with python interface enabled by
```
meson setup _build -Dpython=true
meson configure _build --prefix=/home/wsr/s-dftd3
meson install -C _build
```
The compilation is…
-
There are aspects of Qiskit Nature that are not covered by the present set of tutorials. It would be good to expand the coverage of the function. Here are areas that come to mind
* The new operator…
-
### What is the expected enhancement?
Adding support for the `QCSchema` introduced the new notion of "formats" in form of the `qiskit_nature.second_q.formats` module. The existing support for the FCI…
-
What are the units for the energies and coordinates? Some documentation might be nice and we can also annotate in the `hdf5`.
-
This is more of a discussion than an issue, but posting here in case this is considered a bug.
Issue: Running `psi4` from the command line results in dramatically different performance than calling…
-
### Is your feature request related to a problem? Please describe.
It would be very useful to be able to set the verbosity via a keyword in the qcshema interface. Running many xtb calculations in par…
-
Tests fail. I'm not sure the errors are non-negligible though?
xtb version 6.4.1 and xtb-python v20.2, I use intel compilers and mkl versions 2021.4.0 on CentOS 7.9
#### Running tests with:
```…
-
Are we ready to start submitting calculations? We have three molecule collections ready (solvated amino acids, dipeptides, and DES370K). We have agreement on the level of theory to use and what quan…