Software / Scientific workflows

Useful tools.
Reproducible habits.

I develop Python and Bash tools to help process quantum chemistry calculations and organize their outputs.

Scientific computing

td_extract

Extract excited-state information from Gaussian TD output files.

INPUT

Gaussian TD calculation logs

OUTPUT

Excited-state information for analysis

Scientific computing

Extract spin-orbit coupling data from formatted quantum chemistry outputs.

INPUT

Formatted coupling outputs

OUTPUT

Organized spin-orbit coupling data

Scientific computing

Convert molecular structures between Z-matrix and Cartesian representations.

INPUT

Molecular coordinates

OUTPUT

Alternative coordinate representations

These tools support my work in electronic structure and excited-state chemistry.