Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
#1 Yesterday 08:32:55
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 334
How to compute overlap between occupied orbitals?
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
Offline
#2 Yesterday 10:23:17
Re: How to compute overlap between occupied orbitals?
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.
Offline
#3 Yesterday 19:03:59
- saeed_E
- Member
- Registered: 2019-12-21
- Posts: 334
Re: How to compute overlap between occupied orbitals?
Thank you so much.
Saeed
Offline