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TypeError: __init__() got an unexpected keyword argument 'cluster'

3

I was trying to run a NEB calculation ussing G16 as external quantum chemistry package within a YAML file. My input file was: ``` geom: type: cartesian fn: [opt_but.xyz,opt_planar.xyz] calc:...

aiss aggregate - parallel optimizations

1

I have been trying the aiss docking module of xTB for a while and I think it is quite impresive. I would like to know whether you have considered to...

Issue with the list of symbols and abbreviations

3

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....

How would you use the template for a Master Thesis?

1

Hi, I am very interested in using the template for my Master Thesis. However, I am not able how I should proceed after having changed my faculty to Science and...

ERROR: File orca_property.txt does not exist

1

Dear, I was trying to use SHARC for the optimization of a crossing point, by linking the ORCA optimizer and Gaussian electronic structure calculations. It turns out that the first...

Could not read restart file

5

I am trying to use Packmol 20.14.0 to pack molecules using restart files but I am struggling with the following error: -------------------------------------------------------------------------------- Setting initial trial coordinates ... -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- Molecules...