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I tried to repeat: https://github.com/psi4/psi4numpy/blob/master/Tutorials/01_Psi4NumPy-Basics/1b_molecule.ipynb
I got an error:
```
-----------------------------------------------------------…
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Here's another example of a hard geometry optimization problem.
Psi4 1.3.2 crashes/segfaults; @psi-rking's pyoptking also gives up.
```
import optking
memory 8 gb
molecule {
Mn -1.1985…
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Trying the following example molecule from S22, I notice that there is something odd happening for molecules with fragment information:
````python
import qcelemental as qcel
data = {
"symb…
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In response to the [JOSS review](https://github.com/openjournals/joss-reviews/issues/7169).
Running the executable with:
```shell
_build/app/s-dftd3 --bj pbe0 --atm --json --noedisp --grad app/…
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So currently there's `u._topology` which is a hidden little object that keeps the results of parsing the topology file. It's deliberately 'private' as I didn't really want to declare it as having a u…
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These jobs had errors or were incomplete in the following data sets -
**'OpenFF Gen 2 Opt Set 4 eMolecules Discrepancy':**
IDs for 5 Errors:
18435692
18436178
18436876
18436926
18437240
…
jmaat updated
3 years ago
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**Is your feature request related to a problem? Please describe.**
I repeatedly hear from users that have erased the chemical information in their molecule (transforming into something like an XYZ or…
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Happy new year folks, hope all is well,
I wanted to start this issue to collect some ideas on some possible expansions to the metadata object that would be useful for me (and hopefully others too).…
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Hi,
I have been trying to calculate polarizability using QC engine with PSI4. I know how to invoke this computation by directly calling PSI4.
I found that this property is not supported. Wonderin…
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While running calculations, I find that some records have their `error` field set, even though the `status` field does not indicate an error. Some are `running` and others are `waiting`. In all case…