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A small program in c++ to calculate the Fukui function and other reactivity indexes from Gaussian outputs.

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FUKUFU

Fukufu is a small piece of sofware written in C++. Its purpose is to calculate the Fukui function and other reactivity indexes from Gaussian outputs.

USAGE

A Gaussian (preferably 09) single-point open-shell calculation is needed, run with "pop=full iop(3/33=4)" options. Then run with:

./fukufu.o gaussian_log_file.log

An output containing several reactivity indexes will be created.

INSTALATION

Just compile the code with the following command line:

g++ src.cpp -o fukufu.o -std=c++11

g++ may be replaced with you favourite c++ compiler.

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A small program in c++ to calculate the Fukui function and other reactivity indexes from Gaussian outputs.

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