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Hi Sir/Madam,
I want to set the submit.py needed by ARC run. However, I really have no idea what the directory in the default settings means. As shown below:
```
export g16root=/hpctmp/e0444166…
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Hello, I have recently installed pysisyphus, and while running the different tests I have found that the test regarding Gaussian09 calculation fails with the message "E TypeError: 'module' objec…
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**Describe the bug**
**I.**
When a Hessian matrix is to be calculated, it does not work.
The error message is CouldNotGetProperty: Could not get the Hessian: could not convert string to float: '1…
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I have been modifying my gdma code so that it can handle h functions. It's a fairly straightforward change, but I found that I got errors in the multipoles when there were h functions in the basis. In…
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I'm trying to run a program called GView (part of [Gaussian16](https://gaussian.com/gaussian16/)) on a remote Linux-based system. Trying to access from my mac I get the error
```
[xcb] Unknown seque…
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If you have a moment please could you help me with this @jjgoings. It follows on from our discussions on RTHF and in particular on oscillator strength and transition dipole. As I mentioned in my last …
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The document says the Config.max_core sets the memory per core. But using Gaussian16 (didn't test g09 yet), the %mem (total memory use) in the input file is set to the same value as Config.max_core. T…
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Hi Josh,
As requested this is all I know at the moment.
**ANGULAR MOMENTUM**
*MMD*
water = """
0 1
O 0.000000000 -0.075791844 0.000000
H 0.866811829 0.60…
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Hi Josh,
I'll open a seperate issue for the BOMD problem as I think it's important to get it sorted as it affects more than just your program. I think we're both agreed that the correct equation s…
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## Version of Singularity:
3.1.1
### Expected behavior
I am trying to run a container from within a bash script. This script is submitted to a job scheduler (Slurm). It should, in theory, wo…