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- W3104980187 abstract "We introduce and employ two QM:QM schemes (a quantum mechanical method embedded into another quantum mechanical method) and report their performance for the X23 set of molecular crystals. We furthermore present the theory to calculate the stress tensors necessary for the computation of optimized cell volumes of molecular crystals and compare all results to those obtained with various density functionals and more approximate methods. Our QM:QM calculations with PBE0:PBE+D3, PBE0:PBE+MBD, and B3LYP:BLYP+D3 yield at a reduced computational cost lattice energy errors close to the ones of the parent hybrid density functional method, whereas for cell volumes, the errors of the QM:QM scheme methods are in between the generalized gradient approximation and hybrid functionals." @default.
- W3104980187 created "2020-11-23" @default.
- W3104980187 creator A5015810140 @default.
- W3104980187 creator A5089944603 @default.
- W3104980187 creator A5090795409 @default.
- W3104980187 date "2018-09-25" @default.
- W3104980187 modified "2023-09-24" @default.
- W3104980187 title "Towards hybrid density functional calculations of molecular crystals via fragment-based methods" @default.
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