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Dear @alekseyzimin
I wrote a few days ago in a closed issue and I wonder if you could not read it [https://github.com/alekseyzimin/masurca/issues/47](url).
I also checked genome.scf, genome.ctg a…
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Hi! I am using Staden/io_lib via a conda installation to convert scf files to ab1/abi (the context here is that there is a R package I am using for trace analysis, for a reproducible example, but it o…
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When using H+ as the compound in a SAPT calculation it crashes with a divide by zero error:
```
File "/var/spool/slurm/d/job333055/slurm_script", line 21, in
myener = psi4.energy("sapt2+…
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I noticed that in this case, available workers is based on `-c` (`--cpus-per-task`) and not `-n` (`--ntasks`).
```bash
paciorek@smeagol:~> srun --ntasks=4 --cpus-per-task=2 --pty bash
paciorek@s…
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Save trace as SCF format
dridk updated
6 years ago
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### Describe the Testing Issue
I have done the finite difference (FD) test of stress for NiMnTi with LCAO.
The step of cell deform is 0.0001.
The deviation between FD and analysis is about 2 k…
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Hi,
There is a way to construct CC object by giving it mean field objects with custom 2-electron integrals. Is it possible to use density fitted 3-index integrals instead of 4-index integrals? For …
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When running Psi4 1.9.1, the following structure causes Psi4 to crash, but shifting it a little bit makes things work fine.
```
molecule {
C 0.0000000182 -0.0000000013 0.0000000175
…
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In general the Psi4 SCF solver is rather straightforward by just running through DIIS iterations until convergence is reached. Fortunately the `SCF` iterations have been moving Python side and doing a…