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
Are you asking for methods to compute spin-orbit corrections? Are you asking for numerical values of the spin-orbit corrections for those molecules?
If the question isn’t clarified in a week or two, I’ll close the topic.
Thank you for the comment. Yes I’m asking about the numerical values of each molécule, as well as the method for computing them is demanded.
Thank you very much
Psi4 supports scalar relativistic corrections through X2C and DKH, but not spin-orbit coupling.
In a case like this, I recommend you do your own literature search.