Calculations of molecular properties of 2-(2'-hydroxyphenyl)benzoxazole by semi-empirical tight-binding methods

The semi-empirical tight-binding methods GFN1-xTB and GFN2-xTB are applied to calculations of structure, energy normal vibrations the molecule 2-(2'-hydroxyphenyl)benzoxazole undergoing excited state intramolecular proton transfer. results compared with ones obtained by density-functional hydrogen interaction corrections density functional theory. method is found provide good correspondence more accurate but much slower theory for geometrical parameters bond, relative molecular conformations potential surface.