--- res: bibo_abstract: - We demonstrate how to appropriately estimate the zero-frequency (static) hyperpolarizability of an organic molecule from its charge distribution, and we explore applications of these estimates for identifying and evaluating new organic nonlinear optical (NLO) materials. First, we calculate hyperpolarizabilities from Hartree-Fock-derived charge distributions and find order-of-magnitude agreement with experimental values. We show that these simple arithmetic calculations will enable systematic searches for new organic NLO molecules. Second, we derive hyperpolarizabilities from crystallographic data using a multipolar charge-density analysis and find good agreement with empirical calculations. This demonstrates an experimental determination of the full static hyperpolarizability tensor in a solid-state sample. @eng bibo_authorlist: - foaf_Person: foaf_givenName: Andrew P foaf_name: Higginbotham, Andrew P foaf_surname: Higginbotham foaf_workInfoHomepage: http://www.librecat.org/personId=4AD6785A-F248-11E8-B48F-1D18A9856A87 orcid: 0000-0003-2607-2363 - foaf_Person: foaf_givenName: Jacqueline foaf_name: Cole, Jacqueline foaf_surname: Cole - foaf_Person: foaf_givenName: Martin foaf_name: Blood Forsythe, Martin foaf_surname: Blood Forsythe - foaf_Person: foaf_givenName: Daniel foaf_name: Hickstein, Daniel foaf_surname: Hickstein bibo_doi: 10.1063/1.3678593 bibo_issue: '3' bibo_volume: 111 dct_date: 2012^xs_gYear dct_language: eng dct_publisher: American Institute of Physics@ dct_title: Identifying and evaluating organic nonlinear optical materials via molecular moments@ ...