Multiwfn forum

mbergami

Member

Registered: 2020-01-12

Posts: 10

Contributions for the HF orbital energy. How could we calculate it?

Hi everyone

Is it possible to calculate the contributions for a specific HF orbital energy through Multiwfn or Gaussian 16? For example, my system comprises ten water molecules and one extra electron. I want to calculate the contributions of core Hamiltonian, Coulomb integrals, and Exchange integrals for the SOMO energy. I aim to evaluate these three contributions for different cluster sizes.

I can calculate these contributions through a .wfn file containing all orbitals of this wave function or even from a .fchk/.chk file generated in an HF single-point calculation.

Many thanks
Mateus

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Contributions for the HF orbital energy. How could we calculate it?

Dear Mateus,

Unfortunately, neither Multiwfn nor Gaussian directly provide capability of realizing this purpose, as far as I know...

Best regards,

Tian