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- W2989131566 endingPage "6737" @default.
- W2989131566 startingPage "6724" @default.
- W2989131566 abstract "We present an approximate scheme for analytical gradients and nonadiabatic couplings for calculating state-average density matrix renormalization group self-consistent-field wavefunction. Our formalism follows closely the state-average complete active space self-consistent-field (SA-CASSCF) emph{ansatz}, which employs a Lagrangian, and the corresponding Lagrange multipliers are obtained from a solution of the coupled-perturbed CASSCF (CP-CASSCF) equations. We introduce a definition of the matrix product state (MPS) Lagrange multipliers based on a single-site tensor in a mixed-canonical form of the MPS, such that a sweep procedure is avoided in the solution of the CP-CASSCF equations. We apply our implementation to the optimization of a conical intersection in 1,2-dioxetanone, where we are able to fully reproduce the SA-CASSCF result up to arbitrary accuracy." @default.
- W2989131566 created "2019-11-22" @default.
- W2989131566 creator A5039903479 @default.
- W2989131566 creator A5043525096 @default.
- W2989131566 creator A5062776395 @default.
- W2989131566 creator A5076395354 @default.
- W2989131566 creator A5084771027 @default.
- W2989131566 date "2019-10-31" @default.
- W2989131566 modified "2023-10-02" @default.
- W2989131566 title "Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method" @default.
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