<![CDATA[Multiwfn forum / How to compute overlap between occupied orbitals?]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1783 Mon, 26 Jan 2026 19:03:59 +0000 FluxBB <![CDATA[Re: How to compute overlap between occupied orbitals?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5547#p5547 Thank you so much.
Saeed

]]> Mon, 26 Jan 2026 19:03:59 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5547#p5547 <![CDATA[Re: How to compute overlap between occupied orbitals?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5546#p5546 The function introduced in Section 3.100.15 and exemplified in Section 4.100.15 of Multiwfn manual can calculate overlap integral between orbitals of two different wavefunction files.

]]> Mon, 26 Jan 2026 10:23:17 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5546#p5546 <![CDATA[How to compute overlap between occupied orbitals?]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=5545#p5545 Dear Tian,
Hi. If possible, please let me ask a challenging question that I could not find the solution in the manual of the newest version of Multiwfn.
Please consider a fully optimized TS composed of two interacting fragments A and B. Now, one wants to compute overlap between only occupied orbital of A and B. The main goal of such calculation is finding the Pauli repulsion between two interacting fragments. Could you please let me know how this goal should be achaived? Please do not refer me to the ETS-NOCV calculations since I insist to calculate Pauili repulsion through the mentioned strategy, if possible.

Sincerely yours,
Saeed

]]> Mon, 26 Jan 2026 08:32:55 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=5545#p5545