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机译:
Firefly Project, Moscow 117593, Russia;
机译:Near-exact nuclear gradients of complete active space self-consistent field wave functions
机译:State-averaged CASSCF with polarizable continuum model for studying photoreactions in solvents: Energies, analytical nuclear gradients, and non-adiabatic couplings
机译:Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution