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**Describe the bug**
Starting in version 6.5.1 the xtb program fails to calculate a singlepoint when using an EIn file. This input is created by gaussian when the keyword external is employed, thus t…
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![image](https://user-images.githubusercontent.com/37659181/201033501-eb8f2629-6396-4228-9f47-6c9174275e90.png)
I have loaded the openmpi and orca environment variables,but can not run orca
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Optimisation always fails even for a simple methane molecule which has been pre-optimized. No idea whats wronng
Warning: Unable to load toolkit 'OpenEye Toolkit'. The Open Force Field Toolkit does …
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I am not entirely sure if this is a bug or not but when I load a gaussian 16 scan file it loads "all" of the structures and not just the "optimized" ones along the path (so a 72 point scan ends up hav…
Cdc95 updated
2 years ago
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### What should we add?
Unless there is a compelling reason, please use open source quantum chemistry software for quantum chemistry.
[This](https://wiki.fysik.dtu.dk/ase/) page has a partial list…
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运行环境:
系统:windows WSL/Debian10
量化软件: Gaussian16
Python版本:Python3.9
不知道是不是我这边的运行环境因素导致,出现以下情况:
984行:LST1 != [] 会提示“DeprecationWarning”
584行、598行:format()函数会报类型不匹配error,分析error发现是从文件读…
huily updated
2 years ago
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Sorry for opening yet another issue, I would not (yet) have done this if this was only with one molecule
but I even get the following error
```
Traceback (most recent call last):
File "/work/…
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Dear Developers,
I encountered a problem when using tsopt function (pysisyphus ver: 0.7.4) with g16, the following is my input:
```python
tsopt:
type: rsirfo
do_hess: True
hessian_reca…
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Hi,
While running NEB with the gaussian calculator I got the following error:
TypeError: __init__() missing 1 required positional argument: 'route'
And I'm not sure what it refers to or how to fix …
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Dear Dr. Bruneval,
is it possible to bind exchange-correlation functional of interest from LibXC (e.g. wB97X) to MolGW ? What is needed to do for that ?
Thanks in advance,
Anton