1
Download Turbomole USER'S MANUAL
Transcript
32 CHAPTER 3. HOW TO RUN TURBOMOLE USER INPUT: coordinates ? input generator define From TURBOMOLE library: basis sets ? ground state energy - J o 6 b e x ? vib. frequencies dscf ridft - aoforce NumForce TDDFT excited states, - response properties @ @ R HF/DFT/TDDFT gradient MP2/CC2 energy+gradient grad rdgrad egrad mpgrad rimp2 ricc2 escf, egrad NMR shieldings - mpshift @ @ Raman spectrum @ @ R geometry changes minimum or transition state molecular dynamics relax statpt frog - Raman - CC2 excited states and response properties ricc2 Figure 3.1: The modules of TURBOMOLE and the main data flow between them. thermodynamics - Freeh
