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- W2898855241 abstract "Analytical gradients of variational two-electron reduced-density matrix (2-RDM) methods are derived by transforming the atomic-orbital reduced-density matrices to remove the dependence of the N-representability conditions on the orbital-overlap matrix. The transformation, performed through a Cholesky decomposition of the geminal-overlap matrix, generates a Hellmann-Feynman-like expression for the gradient that only depends on the derivative of the transformed reduced Hamiltonian matrix. The formulation is applicable not only to the variational 2-RDM method but also to variational wavefunction methods like the full configuration interaction and complete active-space self-consistent-field. To illustrate, we apply the analytical gradients to perform geometry optimizations on several transition metal complexes, octahedral and trigonal prismatic CrF6 as well as the (ethylene-1,2-dithiolato)nickel, or Ni(edt)2, complex." @default.
- W2898855241 created "2018-11-09" @default.
- W2898855241 creator A5052995521 @default.
- W2898855241 creator A5077991091 @default.
- W2898855241 date "2018-10-28" @default.
- W2898855241 modified "2023-10-16" @default.
- W2898855241 title "Analytical gradients of variational reduced-density-matrix and wavefunction-based methods from an overlap-reweighted semidefinite program" @default.
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- W2898855241 doi "https://doi.org/10.1063/1.5043104" @default.
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