Multiwfn forum

Exl

Member

Registered: 2021-08-27

Posts: 1

Books computational code chemistry

Hello professor, your software is really great, I know many books about computational chemistry, but no one speak about the code detail, Which books do you recommend to understand what you do in Multiwfn at code detail? Thanks for your work!!

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Books computational code chemistry

Few books are devoted to computational chemistry programming. If you would like to understand the code of Multiwfn, I suggest:
(1) Read a Fortran programming book of introductory level
(2) Read "Quantum Chemistry" 7ed by Levine to gain enough basic knowledge about quantum chemistry
(3) Read "Modern quantum chemistry" by Szabo, you will gain knowledge about algorithm and numerical details of quantum chemistry
(4) Read papers related to the wavefunction analysis in Multiwfn that you are interested in

After reading the above materials, you will have enough ability and knowledge to understand the code of Multiwfn. The code of Multiwfn is really not difficult to read.