SOiCISCF: Combining SOiCI and iCISCF for Variational Treatment of Spin-Orbit Coupling.
Guo Y, Zhang N, Liu W.
Guo Y, et al.
J Chem Theory Comput. 2023 Oct 10;19(19):6668-6685. doi: 10.1021/acs.jctc.3c00789. Epub 2023 Sep 20.
J Chem Theory Comput. 2023.
PMID: 37728243
Chem. Phys. 2013, 138, 104113] but with the iCISCF algorithm [Guo, Y.; J. Chem. Theory Comput. 2021, 17, 7545-7561] for large active spaces. ...
Chem. Phys. 2013, 138, 104113] but with the iCISCF algorithm [Guo, Y.; J. Chem. Theory Comput. 2021, 17, 7545-7561] for large …