Multiwfn forum

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Installing Multiwfn on Linux

Dear Multiwfn Users,
I am Mudit and I need to install multiwfn on a linux system. I have followed all the steps given in the manual and also I am able to run the multiwfn software. But, I am facing issues with the settings.ini file. I am not not aware of the procedure to configure this file in the multiwfn folder. Forgive me for this silly question but I am new to linux.
The line that I exactly meant here is :- "Configure the settings.ini file in Multiwfn folder in the same way as described in last Section."
Please help me in this case.

Thanking you
Mudit

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Re: Installing Multiwfn on Linux

Respected Prof. Tian Lu, Kindly help me with the problem.

With regards
Mudit

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Installing Multiwfn on Linux

Dear Mudit,

Before using Multiwfn, usually one only needs to properly set "nthreads" in settings.ini file using a common text editor (e.g. vi and gedit in Linux).

Do not forget to set "Multiwfnpath" environment variable, otherwise Multiwfn cannot find this file when Multiwfn boots up if this file is not in current folder.

All important information about installation and configuration of Multiwfn have been fully described in Section 2.1.2 of Multiwfn manual.

Best regards,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Re: Installing Multiwfn on Linux

Respected Prof. Tian Lu,
I am very thankful to you for your kind help. I will try to set the Multiwfn environment variable correctly.

With regards
Mudit

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Re: Installing Multiwfn on Linux

Respected Prof. Tian Lu,
I was able to set up Multiwfn on the Linux system successfully. Thank You for your help. But the reason for this installation was to use the sobEDA function of Multiwfn. I was also able to carry out Energy Decomposition Analysis using the sobEDA.sh provided through the manual. But Sir, I was asked to find out the the reason for the high activation barrier of an TS included in my work for which I had to calculate the distortion energy and interaction energy. If I am right, the sobEDA provides us the interaction energies, but even after searching a lot, I could not find anything about the distortion energy in manual. I am unaware of the procedure to find out the distortion energy.
It is only after finding the distortion energy that I can truly give an insight about the activation energies of the transition states of my molecules.
Please Sir, help me with the above mentioned problem.

Yours Sincerely
Mudit

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Installing Multiwfn on Linux

Dear Mudit,

You need to manually calculate distortion energy, it is fairly easy, distortion energy of fragment A is simply E(A@TS) - E(A@iso), where E(A@TS) is eletronic energy of fragment A calculated using TS geometry, while E(A@iso) is that calculated using isolated geometry of A.

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Re: Installing Multiwfn on Linux

Respected Prof. Tian Lu,
I am very grateful for your help and quick response. But Sir, I am confused about the electronic energy that you have mentioned, whether its the HF energy, Gibbs free energy, etc. Now, I was asked to provide the IRC so as to do a complete analysis of distortion/strain energy and how it is countered by the interaction energy in lowering the barrier. Sir, here will I have to do EDA via a scan(CH3-CN example from J. Phys. Chem. A 2023, 127, 33, 7023–7035) as well as calculate distortion energy of relevant steps in IRC or will I have to calculate the EDA energy terms for the individual steps.
Sir, my motivation for such analysis has been the Activation Strain Model which shall guide my work in explaining the high energy transition states. I apologize for any silly question due to lack of knowledge but honestly speaking your suggestions and help has brought me this far for which I will always be grateful to you.

Yours sincerely
Mudit

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Installing Multiwfn on Linux

Dear Mudit,

I have a blog article to describe what is the electronic energy frequently referred in computational chemistry literatures: http://sobereva.com/488 (in Chinese, you can use google translator).
For DFT calculation (except for double-hybrid functionals) in Gaussian, electronic energy simply refers to the value after "SCF Done".

Best,

Tian

MUDIT JAIN

Member

Registered: 2024-06-03

Posts: 21

Re: Installing Multiwfn on Linux

Respected Prof. Tian Lu,
Thank you for your kind reply. I have understood the electronic energy that you have mentioned.

Yours sincerely
Mudit