Windows 7/10/11, or Linux (via Wine or native compilation if source code is provided).
This link points to version 2.0 of the software, which is the latest release. The link is referenced in a computational chemistry resource and has been used by researchers worldwide.
. Originally developed by J. Sánchez-Márquez and colleagues, it provides an easy-to-use interface for chemists to predict how molecules will behave during chemical reactions by identifying the most susceptible sites for electrophilic or nucleophilic attack. National Institutes of Health (.gov) Core Features and Capabilities Reactivity Index Calculation : It calculates critical parameters including philicities condensed Fukui functions f raised to the positive power f raised to the negative power f to the 0 power Gaussian Integration : The software typically works in tandem with Gaussian software
By calculating condensed Fukui functions (f⁺, f⁻, f⁰), researchers can predict the preferred sites for chemical reactions. uca-fukui software free download
Disclaimer: Ensure you are using the latest, authorized version of the software for your research, typically by contacting the developers listed in the original 2014 publication. If you'd like, I can:
: Many researchers recommend contacting the primary developer, Dr. Jesus Sanchez-Marquez
Introducing “UCA-FUKUI” software: reactivity-index calculations Windows 7/10/11, or Linux (via Wine or native
It simplifies 3D electron density grids into atom-by-atom numerical values using various population analysis schemes (such as Mulliken, Hirshfeld, or Natural Bond Orbital analysis).
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 is a program designed to facilitate the theoretical study of chemical reactivity through . It serves as a bridge, taking data from quantum chemistry packages like Gaussian (e.g., G09 or G16) and processing it to find critical reactivity indices. Key parameters it can calculate include: National Institutes of Health (
Once downloaded, running a calculation with UCA-Fukui involves a simple three-step workflow:
: Optimize the molecular geometry in its neutral state using Gaussian.