Gaussian TD Log File Parser

Overview

This Python script parses Gaussian TD (Time-Dependent) log files to extract excited state data and calculates Singlet-Triplet (S-T) energy gaps, with output in a user-friendly format. It can generate both minimal and full data output files, depending on user options.

Features

• Extracts Excited State Data: Parses state type, energy, wavelength, oscillator strength, and computes energy in different units.
• Supports Energy Unit Conversion:
  • Converts excitation energies from eV to kcal/mol, cm⁻¹, and Hartree.
• Calculates S-T Energy Gaps: Computes energy gaps between each singlet and triplet state, outputting them in eV.
• Flexible Output: Provides full or minimal data outputs based on command-line options.

Requirements

• Python 3.x

Usage

The script accepts command-line arguments for input file specification and output options. Run the script as follows:

python td_extract.py -i <input_log_file> [--full] [--minimal]