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Hi,
I noticed the pyzfs package is based on wavefunction analysis, hence I post my following question relevant to wavefunction analysis. See following for more info.
See the notes from [here](ht…
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The default choice of `6-31G` for the basis set results in nanoDFT failing with OOM when targeting the IPU backend.
repro:
```
python nanoDFT.py --backend ipu --float32 True
```
possible wor…
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I wish psikit will be able to calculate ionization potential(IP) and electron affinity(EA)
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BRL (Bernstein-Rabinowitz-Laframboise) is often used in comparison with OML (orbital motion limited) and ABR (Allen-Boyd-Reynolds) theories for Langmuir probes.
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This is a general suggestion for a new feature called "graduated infill". This feature would accomplish three goals:
1. Reduce print time.
2. Reduce material use.
3. Attain better top-layer adhesion/q…
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In GitLab by @KnowlesPJ on Apr 22, 2021, 11:58
Integration into Molpro is done most straightforwardly as with gci. gci has command-line options key1=value1, key2=value2,... which are subverted in the…
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Team: Abdullah Almaatouq
marginnote3app://note/19FD87D9-71BC-4E59-8649-5D42AC9AB093
### Discussed in https://github.com/Data4DM/BayesSD/discussions/187
Originally posted by **hyunjimoon** Februar…
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Dear, I am trying to use the template for my master thesis and I have an issue with the glossaries as they are not generated as I feel they should.
In my thesis.tex document I have the following:
…
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I am running a demo DFT calculation on a small molecule on a SLURM cluster. Here is the python script `dft.py`:
```
from pyscf import gto, dft
import numpy as np
from time import perf_counter
d…
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hello, I wish to build the SAD Guess independently in `psi4` without running any SCF calculation. is this possible?
I came across this page in the docs: https://psicode.org/psi4manual/master/api/ps…