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 keywordguess
in theuser_options
field. Seeexamples/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
andcb0
- Note with open shell the filenames change from
-
For ci_overlap computations you pass the
c0
file in theorb1afile
andorb1bfile
fields. Seeexamples/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.