顽固
发表于 2025-4-1 05:28:14
Hamiltonian Expansion in Geometrical Distortions,ntation. Orbital connections are introduced to link such representations at different geometries, and it is shown how orthogonal connections lead to geometry-independent density elements. Derivative expressions of the Hamiltonian are given in terms of one-index transformations of the integrals. It i
Pert敏捷
发表于 2025-4-1 06:36:30
Configuration Interaction Energy Derivatives,ves of the CI energy is performed. Combining the geometry variation of the Hamiltonian with that of the molecular orbitals (as given by the MCSCF orbital response of Jørgensen) allows the variation of the CI configuration expansion coefficients to also be handled by response theory. After developing
aristocracy
发表于 2025-4-1 13:00:18
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