Manual of Fukui v231003

This is the current manual of the Fukui v231003, a program developed as a multipurpose tool to perform chemical reactivity indices called ``Fukui indices'', σ/π separation of atomic populations (reading a input file with the molecular orbital symmetry), the dipole moment components and the calculation of atomic overlap matrices as a previous step to compute the N-electron delocalization indices (employed for aromaticity studies, for example) and condensed 2-center Fukui indices, used for studies of reactivity and resonance effects. The program reads points grids from several sources and, therefore, it is independent of the type of real-space atomic electron density partitioning employed

Author and collaborators

• Nicolás Otero Martínez - nom05 (at) uvigo.es - University of Vigo

MIT license

See corresponding file called LICENSE for more details.

Compile the code

After cloning the repository, enter in the new directory, go to figures and compile the simplified flowchart (it is a figure necessary in the main LaTeX code of the manual:

pdflatex flowchart.tex

After the successful compilation go back to the main directory and compile the code:

pdflatex manual-fukui.tex
pdflatex manual-fukui.tex
biber manual-fukui
pdflatex manual-fukui.tex
pdflatex manual-fukui.tex