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We report the derivation and implementation of orbital optimization algorithms for the active space decomposition (ASD) model, which are extensions of complete active space self-consistent field (CASSCF) and its occupation-restricted variants in the conventional multiconfiguration electronic-structure theory. Orbital rotations between active subspaces are(More)
The relativistic two-component complete active space self-consistent field theory in Kramers restricted formalism (KRCASSCF) through the framework of the spin-orbit relativistic effective core potential is implemented into the KPACK package. This paper continues the development previously reported [Y. S. Kim and Y. S. Lee, J. Chem. Phys. 119, 12169 (2003)](More)
We report the formulation and implementation of KRCASPT2, a two-component multi-configurational second-order perturbation theory based on Kramers restricted complete active space self-consistent field (KRCASSCF) reference function, in the framework of the spin-orbit relativistic effective core potential. The zeroth-order Hamiltonian is defined as the sum of(More)
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