title: Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods.
abstract: The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sublimation energy, how modern quantum-chemical methods are able to calculate this cohesive energy taking into account all the interactions between occurring dimers in both first-and second-shells. These include both O(N(6))- and O(N(5))-scaling methods, Local Pair Natural Orbital-parameterized Coupled-Cluster Single and Double, and Spin-Component-Scaled-Møller-Plesset perturbation theory at second-order, respectively, as well as the most modern family of conceived density functionals: double-hybrid expressions in several variants (B2-PLYP, mPW2-PLYP, PWPB95) with customized dispersion corrections (-D3 and -NL). All-in-all, it is shown that these methods behave very accurately producing errors in the 1-2 kJ/mol range with respect to the experimental value taken into account the experimental uncertainty. These methods are thus confirmed as excellent tools for studying all kinds of interactions in chemical systems.
authors.affiliation: Departamento de Química Física, Universidad de Alicante, E-03080 Alicante, Spain. jc.sancho@ua.es
authors.forename: J C
authors.initials: JC
authors.lastname: Sancho-García
authors.forename: J
authors.initials: J
authors.lastname: Aragó
authors.forename: E
authors.initials: E
authors.lastname: Ortí
authors.forename: Y
authors.initials: Y
authors.lastname: Olivier
mesh_terms: D000873:Anthracenes / Q000737:chemistry*; D003460:Crystallization; D011789:Quantum Theory
chemical_list: D000873:Anthracenes; C034020:anthracene