Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 244

How to compute overlap matrix S -an urgent request

Dear Tian,
For many purposes we need to compute the magnitude of overlap between two specific orbitals. For instance, we need to have a clear portrait from the overlap extent between HOMO and LUMO in a given reaction or, a clear portrait about the overlap extent between two NOCV orbitals which form a uniqure NOCV pair in ETS-NOCV analysis. While this goal is achieved through SFO in ADF, I did not find it so clear. Could you please suggest a much more evident and understandable method to reach this goal?

If possible, please let me ask to reply this request asap, my nice friend

Sincerely,
Saeed

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: How to compute overlap matrix S -an urgent request

Dear  Saeed,

I don't well understand your question. Multiwfn is able to print overlap integral between two specific orbitals, and Multiwfn is also able to calculate overlap integral between orbitals in two different wavefunction files. Search "Overlap analysis of wavefunction and geometry" in "Multiwfn quick start.pdf" you can know how to do.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: How to compute overlap matrix S -an urgent request

Dear Tian,
Many many thanks for your highly valuable guidance.

Sincerely,
Saeed