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### Environment
- **Qiskit Nature version**: 0.7.1
- **Python version**: 3.9.18
- **Operating system**: CentOS Linux release 7.9.2009
### What is happening?
This is the web link of Challenge 2 :h…
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Hi,
I just got an MRCC license and started toying around with the Psi4 interface. Unfortunately, it is not working for me.
```
molecule {
0 1
O
H 1 1.0
H 1 1.0 2 110.0
}
set qc_module mr…
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I haven't figured out exactly why yet, but the merging of https://github.com/qiskit-community/qiskit-nature/pull/1248 broke our "development version tests."
```
===================================…
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I just transitioned `xtb` to to use the geometry file readers / writers from [`mctc-lib`](https://github.com/grimme-lab/mctc-lib). Getting `crest` to use the same IO library would ensure files written…
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Hi Psi4 developers,
The QCSchema method of input to Psi4 is super convenient and plays well with standard I/O packagers like QCEngine, but it only allows the computation of a limited number of prop…
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On Ubuntu 22.04.4 LTS, I tried to compile dftd4 `main` branch using intel oneapi/2024.2.0 and I noticed that the lapack package shipped with MKL cannot be used, so I must do the compilation as below:…
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The underlying data structure should contain all the data of the quantum chem calculation as well as all the metadata. It should also contains info for the quantum computing side. So something like th…
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I've been able to get some good preliminary results for small molecules doing geometry optimization with QCEngine and charge assignment using RESP. Something I've noticed is QCEngine runs psi4 with 8…
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### Steps to reproduce the issue
```console
$ spack spec -I cp2k+cosma+libvori+mpi_f08+pexsi+plumed+pytorch+quip+sirius+spglib+ipo+elpa+dlaf+openmp build_system=cmake lmax=7 ^cosma+shared ^cmake/v…
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Hi,
I am trying to get CCSD(T) dipole moments via qcengine but I am not able to translate the example using psi4 api from [here](https://forum.psicode.org/t/computing-dipole-moment-from-ccsd-t/2252…