Handles multiple quantum chemistry output files simultaneously to save time during high-throughput screening.
Run three separate single-point energy calculations in your primary QM software for the target molecule: the neutral system ( electrons), the cationic system ( electrons), and the anionic system ( uca-fukui software free download
The software natively parses formatted checkpoint files ( .fchk ) and standard output logs ( .out , .log ) from major quantum mechanics suites like Gaussian 09/16. How to Run Your First Fukui Calculation the cationic system ( electrons)