A Tutorial for NEWTON-X

www.newtonx.org A Tutorial for NEWTON-X Tutorial based on NEWTON-X version 1.2 1 2Matthias Ruckenbauer and Mario Barbatti 1Institute for Theoretical Chemistry – University of Vienna 2Max-Planck-Institut für Kohlenforschung 2009-2011 ii Newton-X tutorial iii Table of contents Table of contents ................................................................................................................... iii 1. Before starting ................ 1 1.1 Necessary programs to follow this tutorial ............................. 1 1.2 Notation ................... 1 1.3 Preparing the jobs .................................................................................................... 1 2. Initial conditions and spectrum simulation (TD-DFT) .................................................... 3 2.1 Geometry file creation ............................. 3 2.2 Normal modes step .. 4 2.3 Energy and transition moment input....................................................................... 5 2.4 NEWTON-X input ........................................ 5 2.5 Running NEWTON-X: initial conditions ....... 8 2.6 Checking the results . 9 2.7 Generating the spectrum ......................................................................................... 9 3. Initial conditions and spectrum simulation (MCSCF) ................... 13 3.1 Geometry file creation ........................... 13 3.2 Normal modes step ................... ...