Computational chemist in the @grimme-lab working on SQM and DFT method development.
- Bonn
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06:54
(UTC +02:00) - @MrclMllr
- https://www.threads.net/@marcelm.bn
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GetRandomPCMol
GetRandomPCMol PublicObtain random PubChem molecules and post-process them if necessary.
Python 1
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ORCAbasissets
ORCAbasissets PublicReads a basis set in the typical ORCA format und prints it in another format.
Python 1
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grimme-lab/ORCA4wB97X-3c
grimme-lab/ORCA4wB97X-3c PublicFortran script for setting up a ωB97X-3c calculation with ORCA.
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grimme-lab/NumgradPy
grimme-lab/NumgradPy PublicCalculates numerical derivates with ORCA for given input files - currently set up for use with the qvSZP input generator.
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grimme-lab/qvSZP
grimme-lab/qvSZP PublicTool for setting up an ORCA calculation using the atom-in-molecule adaptive q-vSZP basis set.
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