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- W3140649216 abstract "The computational cost of analytic derivatives in multireference perturbation theory is strongly affected by the size of the active space employed in the reference self-consistent field calculation. To overcome previous limits on active space size, the analytic gradients of single-state complete and restricted active space second-order perturbation theory within the diagonal approximation (CASPT2-D and RASPT2-D) have been developed and implemented in a local version of OpenMolcas. Similar to previous implementations of CASPT2, the RASPT2 implementation employs the Lagrangian or Z-vector method.<br>The numerical results show that restricted active spaces with up to 20 electrons in 20 orbitals can now be employed for geometry optimizations.<br>" @default.
- W3140649216 created "2021-04-13" @default.
- W3140649216 creator A5020677116 @default.
- W3140649216 date "2021-03-11" @default.
- W3140649216 modified "2023-09-25" @default.
- W3140649216 title "Analytic Gradients for Complete and Restricted Active Space Second-order Perturbation Theory within the Diagonal Approximation" @default.
- W3140649216 doi "https://doi.org/10.26434/chemrxiv.14197457.v1" @default.
- W3140649216 hasPublicationYear "2021" @default.
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