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- W3204335852 abstract "We derive analytic energy gradients of the driven similarity renormalization group (DSRG) multireference second-order perturbation theory (MRPT2) using the method of Lagrange multipliers. In the Lagrangian, we impose constraints for a complete-active-space self-consistent-field reference wave function and the semicanonical orthonormal molecular orbitals. Solving the associated Lagrange multipliers is found to share the same asymptotic scaling of a single DSRG-MRPT2 energy computation. A pilot implementation of the DSRG-MRPT2 analytic gradients is used to optimize the geometry of the singlet and triplet states of p-benzyne. The equilibrium bond lengths and angles are similar to those computed via other MRPT2s and Mukherjee's multireference coupled cluster theory. An approximate DSRG-MRPT2 method that neglects the contributions of three-body density cumulant is found to introduce negligible errors in the geometry of p-benzyne, lending itself to a promising low-cost approach for molecular geometry optimizations using large active spaces." @default.
- W3204335852 created "2021-10-11" @default.
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- W3204335852 date "2021-09-29" @default.
- W3204335852 modified "2023-10-14" @default.
- W3204335852 title "Analytic energy gradients for the driven similarity renormalization group multireference second-order perturbation theory" @default.
- W3204335852 doi "https://doi.org/10.48550/arxiv.2109.14548" @default.
- W3204335852 hasPublicationYear "2021" @default.
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