PyOrca
  • Welcome to PyORCA!
  • Installation

Parsing Output

  • Parsing ORCA output files
  • Single Point Calculation
  • Geometry Optimization
  • PyORCA.orca_output reference

3D structures

  • Comparing Geometry Accuracy
  • PyORCA.geometry reference
  • PyORCA.conformers reference

Automated Workflows

  • NMR shifts of solvents
  • PyORCA.orca_interface reference
PyOrca
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© Copyright 2023, Jan Oboril.

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