Multiwfn forum

djjeong

Member

Registered: 2022-06-02

Posts: 3

intermolecular orbital overlap

Dear Prof Lu

I`ve calculated intermolecular orbital overlap using 100(Other functions Part 1) and 15(calculate intermolecular orbital overlap).
The values in the two cases below were different. Only monomer1 and monomer2 have been changed. I want to know why.

case 1) monomer 1 : D and HOMO orbital
monomer 2 : A and LUMO orbital
overlap integral : 0.00083996

case 2) monomer 1 : A and LUMO orbital
monomer 2 : D and HOMO orbital
overlap integral : 0.00008269

Best regards,

djjeong

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: intermolecular orbital overlap

Dear djjeong,

Please upload your input files or send them to my E-mail, and show all commands you inputted in Multiwfn, I will check.

Best regards,

Tian

djjeong

Member

Registered: 2022-06-02

Posts: 3

Re: intermolecular orbital overlap

Dear Prof Lu

Thank you for replying.

what is your e-mail?

Best regards,

djjeong

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: intermolecular orbital overlap

Dear djjeong,

See first page of Multiwfn manual, there is my E-mail.

Best regards,

Tian

djjeong

Member

Registered: 2022-06-02

Posts: 3

Re: intermolecular orbital overlap

Dear Prof Lu

I just sent an email (title: intermolecular orbital overlap).
please check.

Best regards,
djjeong

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Re: intermolecular orbital overlap

Dear djjeong,

I have checked your file. In the dimer Gaussian input file, A appears prior to D, therefore, in the subfunction 15 of main function 100, you should load output file of A first, and then load output file of D, otherwise the result will be meaningless.

In the next update of Multiwfn, I will add sanity check to avoid users loading monomer files in incorrect order.

Best regards,

Tian