-
### What is the expected enhancement?
`UCCSD` needs to be refactored for several reasons:
- it is incompatible with the `VQE` implementation provided by Qiskit Terra
- it uses the (soon-to-…
-
# The issue
Currently the molecular orbitals and energies are store in the hdf5 following the structure:
`project_name/point_x/cp2k/mo/orbitals_type/`
`project_name/mutlipole/point_x/dipole`
w…
-
## 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…
-
I had some errors when I wanted to carry it out.
-
Migrated from Enterprise Github.
Creator: @mrossinek
### What is the expected enhancement?
In the old Qiskit Aqua, all runtime specific information generated by a driver were stored in the `QMolec…
-
In the function get_molecular_hamiltonian of the molecular_data class, you go from spatial orbitals to spin-orbitals for a given set of molecular integrals to initialize an InteractionOperator:
```…
-
Hi all,
I just got a new macbook M1 and was excited to compile pyscf onto it.
* I am running natively using `miniforge.`
* I compiled the pyscf libraries as noted in the instructions, either u…
-
**Describe the bug**
When running a DFT calculation using `cgmin` the `DFT Final Molecular Orbital Analysis` is always printed even when `noprint "final vectors analysis"` is set. This leads to exce…
-
**Describe the bug**
I used to use xtb 6.2.1 and is interested in switching to 6.3.3.
I used to run `xtb orc_job_XTB.xyz --grad -c 0 -u 0 -P 1 --namespace orc_job --input orc_job_XTB.input`, which w…
-
Hello, I'm trying to calculate the next integral: (ij|ab), where i,j,a,b are localized molecular orbitals(i,j: one different occupied orbitals in each and a,b: 3 different virtual orbitals in each). …