I'm trying to calculate the effective transfer integrals $J_{\text{eff}}$ from monomer A to monomer B within dimer AB by using GAMESS US: $$J_{\text{eff}}=\frac{J-S\cdot (e_1+e_2)/2}{1-S^2},$$ where $e_1=\langle\phi_1|H^{KS}|\phi_1\rangle$, $e_2=\langle\phi_2|H^{KS}|\phi_2\rangle$, $J=\langle\phi_1|H^{KS}|\phi_2\rangle$ (charge transfer integral), $S=\langle\phi_1|\phi_2\rangle$ (overlap integral), $\phi_1$ - LUMO or HOMO of monomer A, $\phi_2$ - LUMO or HOMO of monomer B.

Does anybody know a step-by-step tutorial how to do that with GAMESS US?

  • 2
    $\begingroup$ I don't know if GAMESS can do it directly, but I have to imagine it can print the Fock and overlap matrices, allowing you to compute $J_\text{eff}$ manually. $\endgroup$
    – Tyberius
    Sep 21 at 16:59
  • $\begingroup$ +1 and welcome to our new community! Thank you for contributing your question here and we hope to see much more of you in the future !!! $\endgroup$ Oct 19 at 20:32
  • $\begingroup$ Also, a related publication about computing couplings for bridged dimers: pubs.acs.org/doi/10.1021/acs.jctc.7b00431. You can treat the monomers as separate, but this would also allow you to treat possible overlapping fragments. $\endgroup$
    – Tyberius
    Nov 3 at 17:02

Your Answer

By clicking “Post Your Answer”, you agree to our terms of service, privacy policy and cookie policy

Browse other questions tagged or ask your own question.