Manual of NDELOC v1.2.17

This is the current manual of the NDELOC v.1.2.17 program to compute multicenter localization and delocalization indices via the real space partitionings, such as QTAIM, Hirshfeld-based and ELF schemes.

Author and collaborators

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

Software employed to obtain examples

1. Gaussian09 suite of programs to obtain the wave function file (wfn or fchk).
2. FOHI partitioning withe STOCK/BRABO (see references in the manual).
3. Fukui program to obtain the AOMs (not yet available in GitHub).
4. NDELOC to compute the 6-DIs and to obtain .xyz files.
5. Chemcraft to generate image files.
6. Images edited with GIMP.

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-ndeloc-220413-memoir.tex
pdflatex manual-ndeloc-220413-memoir.tex
biber manual-ndeloc-220413-memoir
pdflatex manual-ndeloc-220413-memoir.tex
pdflatex manual-ndeloc-220413-memoir.tex