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neb
Nudged-Elastic Band implementation in pythoncalcit
code to calculate things withqfitlib
QFITLIB: A library to do multipole fitting in quantum chemistry codestabulated-spectra
Tabulated spectra from the scientific litteratureblogsamples
code samples from the blogmpi_examples
Examples of MPIGB-GA_docking_supporting_information
Supporting information for our GB-GA workmegawordsmemoryconverter
Tiny python script to convert between megawords and megabytesdalton-scripts
Useful (homemade) scripts for Daltonmblib
This general many-body library enables you to calculate the energy (and energy derived properties) to any order when you interface it properly to a quantum chemistry code.fmo-ie-analyzer
GUI for analyzing FMO interaction energies.autoencoder
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