Multiwfn forum / IR for metal organic framework

Re: IR for metal organic framework

dummy@example.com (sobereva) — Mon, 03 Apr 2023 21:16:55 +0000

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.

Re: IR for metal organic framework

dummy@example.com (Ahmed Wahba) — Mon, 03 Apr 2023 01:11:26 +0000

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.

Re: IR for metal organic framework

dummy@example.com (sobereva) — Sun, 02 Apr 2023 04:00:25 +0000

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.

IR for metal organic framework

dummy@example.com (Ahmed Wahba) — Sat, 01 Apr 2023 23:05:13 +0000

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