Multiwfn forum

sangeethachithan96

Member

Registered: 2022-08-16

Posts: 2

Multiwfn- Energy decomposition analysis

Dear sir/Madam

    We are attempting to perform energy decomposition analysis using multiwfn 3.7 software and for this purpose, we are in need of mollist.txt file as per Multiwfn directions. Therefore, kindly guide us to create mollist.txt file.

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Multiwfn- Energy decomposition analysis

Please check Section 4.21.1 of manual, there are detailed steps

sangeethachithan96

Member

Registered: 2022-08-16

Posts: 2

Re: Multiwfn- Energy decomposition analysis

Thankyou sir.
Now, we are trying to perform Shubin Liu's energy decomposition analysis using multiwfn 3.7 package. For this purpose, we have optimized the structure by including the keyword extralinks=l608 using Gaussian09W software. In the multiwfn when we input the path of the output file as per the instruction the multiwfn.exe tab closes automatically without displaying the energy values.
Kindly guide us to solve the issue.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Multiwfn- Energy decomposition analysis

Please remove extralinks=l608 when performing optimization. It should be used only when you perform single point calculation based on optimized geometry.