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Dear Developers/Contributors,
It seems that Gaussian, system library provided in BSE cannot be directly used in gaussian single point (SCF) or related calculations.
It has to be changed e.g.
from…
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Dear developers,
Do you have any plans for implementing double-hybrid density functionals in the near future?
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I can run a geometry optimization on a Ru complex using Gaussian16 in Linux, but when using Gaussian16 via MetalDock, I get segmentation fault errors.
Here is the the Gaussian output from MetalDoc…
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**Avogadro version: (please complete the following information from the About box):**
- AvoLibs 1.98.1
- Qt: 5.15.2
**Desktop version: (please complete the following information):**
- Ubuntu J…
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**Describe the bug**
Can't Extract the Hessian from a Gaussian16 calculation
**To Reproduce**
G16 hessian output block end with ' \\@'
**Expected behavior**
Correctly extracting the Hessian m…
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**Avogadro version: 1.97.0**
- Avogadrolibs: 1.97.0
- Qt: 5.15.2
**Desktop version: (please complete the following information):**
- OS: Ubuntu
- Version: 22.04.3 LTS
- Compiler (if you b…
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For any questions relating to how/why/ ... Or anything you don't know where to ask.
For bug, suggestion, ... please open [seperate issue](https://github.com/arose/nglview/issues/new)
PS: QA-0: htt…
hainm updated
4 months ago
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Dear cclib authors,
I encountered a problem when parsing CC energies from G16 (RevB.01) output. ccenergies attribute is simply not available. I tried parsing ccenergies with my own outputs and the…
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Many parts of the Gaussian parser look for data by checking for the existence of certain sub-strings at given positions in the current line, for example this check for MP5 energies:
`if line[29:32] =…
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[Yesterday's update](https://github.com/sunqm/qcint/releases/tag/v5.1.7) helped me get past this error that I was getting when trying to do UHF for the O atom with aug-cc-pV7Z:
```
Program received …