Towards hybrid density functional calculations of molecular crystals via fragment-based methods

Oleksandr A Loboda; Grygoriy A Dolgonos; A Daniel Boese

doi:10.1063/1.5046908

Towards hybrid density functional calculations of molecular crystals via fragment-based methods

J Chem Phys. 2018 Sep 28;149(12):124104. doi: 10.1063/1.5046908.

Authors

Oleksandr A Loboda¹, Grygoriy A Dolgonos¹, A Daniel Boese¹

Affiliation

¹ Institute of Chemistry, University of Graz, Heinrichstrasse 28/IV, A-8010 Graz, Austria.

PMID: 30278654
DOI: 10.1063/1.5046908

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.