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Kohei Noda edited this page Mar 10, 2024 · 8 revisions

This video is an example of how to use this tool.

Desktop.2024.01.13.-.17.03.10.04.-.Trim.mp4

Step-by-step instructions on how to use dcapst2_input_generator

  1. Type dcaspt2_input_generator on the terminal to start the GUI
  • If you are using Windows, you can start the GUI by typing python -m dcaspt2_input_generator or dcapst2_input_generator.bat or dcapst2_input_generator.exe
  1. Drag and drop the output of DIRAC or the output of the sum_dirac_dfcoef command into the window.

Note

  • A table is generated in ascending energy order with one row corresponding to one MO.
  • By default, the MO assignment is selected to generate inputs for the 8-spinor 4 or 3-electron CASPT2 calculation.
  • An IVO input file is automatically created in $HOME/.dcapst2_input_generator/active.ivo.inp
    • each time the user changes the settings in the following steps, it is automatically updated as well.
  1. Left click to select MO, right click to select which type of space to assign the selected MO to. Multiple MOs can also be selected by left-clicking and dragging.

Caution

Currently, if a MO of not used in caspt2 is selected to be surrounded by MOs of other assignments, an input for IVO will be generated, but an error will occur during IVO execution and IVO calculation will not be possible.

  1. Enter inputs such as totsym and selectroot.

Important

Each input field is checked to see if it is a valid input when the focus is removed from the input field.
If it is an invalid input, it is automatically converted to a valid value that is as close as possible to the invalid input.

  1. After completing the configuration, select File→Save input file and save as to create an input file for CASCI/CASPT2 or RASCI/RASPT2.
    • You can also launch the input saving dialog by pressing ctlr + s shortcut.
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