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get_data_BDE

Get data from ORCA and Gaussian output file for SMD(H2O)/DLPNO-CCSD(T)/CBS//(U)B3LYP-D3/6-31+G(d,p) level of theory

data extraction tool used in https://doi.org/10.1002/cbic.202100420

  • can be used after modification for the extraction of data from Gaussian .log and ORCA .out output files
  • DLPNO-CCSD(T)/CBS extrapolation included
  • optimization in gasphase, single points in solution phase
  • contains geometric centroid analysis to exclude doublet structures
  • includes a old version of Bobby Patons (https://github.com/patonlab/GoodVibes) quasi-harmonic approximation (can only read Goodvibes_output.dat with _gv.log files)

If you have questions feel free to contact me!

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