报告摘要：
　　Recently we developed a coupled-cluster approach (CC) for closed-shell systems with SOC included in post-Hartee-Fock treatment. Total energy, analytical first and second order derivates of this SOC-CC approach at the CCSD and CCSD(T) levels have been developed. Both time-reversal symmetry and spatial symmetry for D2h and its subgroups are exploited[1] in the implementation. In addition, the equation of motion method based on this SOC-CC approach for excitation energies, ionized states[2] as well as electron attachment[3] is also developed.
　　Analytical energy gradient of this EOM-CCSD approach for excited, ionized or electron attached states with SOC has been implemented, which facilitates geometry optimization, harmonic frequencies calculations. In the implementation, a Lagrangian is introduced to avoid calculating first order derivatives of the eigenvectors and cluster operator. In addition, EPR g-tensor for open-shell molecules with one unpaired electron has also been calculated as a first order derivative of total energy based on EOMIP-CCSD and EOMEA-CCSD with SOC with respect to external magnetic field. To achieve high efficiency, a proper combination of different spin cases is introduced in the Lagrangian to restore time-reversal symmetry. We present equilibrium structures and harmonic frequencies of CH2ClI+, AuH2 based on EOMIP-CCSD as well as those of UO2+ with EOMEA-CCSD. Furthermore, EPR g-tensors of some diatomic molecules are also presented.