Orca Output Examples

First, the examples must be imported using

import rgmol.examples

The examples are :

• Chloromethane, B3LYP cc-pvtz, TD-DFT TDA

  file = rgmol.examples.orca_CH3Cl
  

• Formaldehyde, PBE0 aug-cc-pvtz, TD-DFT TDA

  file = rgmol.examples.orca_H2CO
  

• Formaldehyde, M06 aug-cc-pvqz, TD-DFT TDA

  file = rgmol.examples.orca_H2CO_qz
  

• Formaldehyde+, PBE0 aug-cc-pvtz

  file = rgmol.examples.orca_H2CO_m
  

• Bromochlorofluoromethane, PBE0 def2-SVP, TD-DFT TDA DOSOC TRIPLETS, Rel DKH

  file = rgmol.examples.orca_CHFClBr