Hello, good morning, I’m looking for sources for some molecules’ spin-orbital correction like I, I2, O, O2, IOH, OH, IH, H2O, H and H2.
If you’re looking for how it works, I think this is the page for you:
https://psicode.org/psi4manual/master/autodir_options_c/module__cfour.html
To cite psi4, see here the papers:
https://psicode.org/psi4manual/master/introduction.html#citing-psifour
I personally only cite “Psi4 1.4: Open-Source Software for High-Throughput Quantum Chemistry”, D. G. A. Smith, L. A. Burns, A. C. Simmonett, R. M. Parrish, M. C. Schieber, R. Galvelis, P. Kraus, H. Kruse, R. Di Remigio, A. Alenaizan, A. M. James, S. Lehtola, J. P. Misiewicz, M. Scheurer, R. A. Shaw, J. B. Schriber, Y. Xie, Z. L. Glick, D. A. Sirianni, J. S. O’Brien, J. M. Waldrop, A. Kumar, E. G. Hohenstein, B. P. Pritchard, B. R. Brooks, H. F. Schaefer III, A. Yu. Sokolov, K. Patkowski, A. E. DePrince III, U. Bozkaya, R. A. King, F. A. Evangelista, J. M. Turney, T. D. Crawford, C. D. Sherrill, J. Chem. Phys. (2020). (doi: 10.1063/5.0006002) and “Recent developments in LIBXC — a comprehensive library of functionals for density functional theory,” S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1 (2018). (doi: 10.1016/j.softx.2017.11.002). because it’s what I use. I think the latter source contains what you’re looking for