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### Prerequisites
- [X] This was not already reported in the past (duplicate check)
- [X] It does reproduce it with code from main branch (latest unreleased version)
- [X] I include a minimal example…
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### Prerequisites
- [X] This was not already reported in the past (duplicate check)
- [X] It does reproduce it with code from main branch (latest unreleased version)
- [X] I include a minimal exa…
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# 💡 Summary #
This requirement is added in #196 and should be removed when no longer needed.
## Motivation and context ##
This requirement is a way for us to a get a version of the [community…
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Related issue: [2577](https://github.com/psi4/psi4/issues/2577)
Using a similar script as the previous reporter (using Psi4 1.9.1 and this build
`conda install -n $VENV_PSI4 psi4 numpy scipy dftd3…
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Hello,
I try to run a simple molecule test but the creation fail with the bellow output
I think the vagrant instance is not create and this is the reason of ansible failed but i don't know why th…
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Trying to run a fluorine-containing molecule (HF) with wB97X-3c in Psi4 1.9.1 results in the following error:
```sh
psi4.driver.qcdb.exceptions.BasisSetNotFound: BasisSet::construct: Unable to fin…
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For the below molecule I get very strange MBIS charges with the combination of DDX implicit solvent and the `def2-TZVPPD` basis set compared to using `def2-TZVP`. I also only see this happen for mole…
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### Prerequisites
- [ ] This was not already reported in the past (duplicate check)
- [X] It does reproduce it with code from main branch (latest unreleased version)
- [X] I include a minimal exa…
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Memory usage seems to climb upon repeating calculations in the same process. Here's my test script:
```
import os
import psi4
import psutil
def check_resources():
process = psutil.Proces…
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**Describe the bug**
Calling Force estimator from Legacy code leads to an error which was not present in the past. This is an attempt at reproducing the Paper on MDF using the input files in the MDF …