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

dummy@example.com (sobereva) — Sat, 15 Jun 2024 20:20:14 +0000

Dear Mateus,

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

Best regards,

Tian

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

dummy@example.com (mbergami) — Sat, 15 Jun 2024 19:01:22 +0000

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

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

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

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