Multiwfn forum

Ahmed Wahba

Member

Registered: 2023-04-01

Posts: 4

IR for metal organic framework

please, how can i do the IR for metal organic framework in  Gaussian 09?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: IR for metal organic framework

MOF is a periodic system, usually you need to calculate IR for this kind of system via first-principle program, for example, CP2K. Multiwfn is able to plot IR spectrum based on output file of vibrational analysis task of CP2K.

Ahmed Wahba

Member

Registered: 2023-04-01

Posts: 4

Re: IR for metal organic framework

Thank you very much, dear Professor Beijing
But I have a problem if you can help me solve it.
Where I downloaded the program from the home page, but I can not install it.
Where the image below appears, and I cannot complete the installation process.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: IR for metal organic framework

There is no any problem. Please always carefully check the prompt on screen. Multiwfn just asks you to input the path of input file.

Please follow tutorials in Chapter 4 of Multiwfn manual, all commands needed for wide variety of analyses are given very clearly.