Implementation of state interaction spin-orbit (SISO) coupling method using configuration interaction (CI) vectors from complete active space self-consistent field (CASSCF) or full CI (FCI) calculations.
hczhai / fci-siso Goto Github PK
View Code? Open in Web Editor NEWState Interaction Spin-Orbit (SISO) Method for CASSCF and FCI
License: GNU General Public License v3.0