Electronically Excited and Open-Shell Species

  • EOM-CC methods for excited (EE), ionized/electron-attached (IP/EA), and diradical states (SF, DIP, DEA): analytical gradients, properties, interface with PCM, Effective Fragment Potential Method and QM/MM;

  • ADC family of methods (EE/SF/IP/EA) including ADC(2X) and ADC(3);

  • RI-SOS-CIS(D): N\(^4\) excited state method;

  • Restricted Active Space nSF methods for polyradicals and multiple bond breaking;

  • Collinear and non-collinear SF-DFT for strongly correlated species;

  • Analytical gradient and Hessian for TDDFT/TDA and full TDDFT;

  • Non-adiabatic couplings within CIS, TD-DFT, and EOM-CC frameworks;

  • Spin–orbit couplings within TDDFT, EOM-CC, and RAS-CI;

  • Non-linear optical properties for EOM-CC and ADC (two-photon absorption, polarizabilities, RIXS);

  • Wave-function analysis for EOM-CC, ADC, TDDFT, and CIS: Natural Orbitals, Natural Transition Orbitals, exciton descriptors, attachment- detachment densities, and more;

  • Performance enhancements: RI/Cholesky, multi-core parallelization, single precision execution.

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