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Random Observations

This document provides some rough usage documentation notes.

guess vs orb1afile/orb1bfile

If you want to use a guess wavefunction for a subsequent calculation (i.e., pass the c0 file from TeraChem to a new calculation):

  • For an energy/gradient calculation you pass the path/to/c0 using the keyword guess in the user_options field. See examples/guess_reuse_example.py and note the passing of a string that indicates the filepath on the server than TeraChem should use:

  • Closed shell guess=path/to/c0

  • Open shell guess=path/to/ca0 path/to/cb0

    • Note with open shell the filenames change from c0 -> ca0 and cb0
  • For ci_overlap computations you pass the c0 file in the orb1afile and orb1bfile fields. See examples/ci_overlap_example.py

I (Colton) do not understand why this difference exists. It seems to be an artifact of not noticing there are multiple ways to pass the same file and perhaps should be remedied in a future release of the TeraChem PB server.