Electronic properties of isolated molecules
Revision as of 12:33, 18 March 2021 by Daniele Varsano (talk | contribs) (Created page with " ===Exercise1=== '''Structural relaxation of the Guanine molecule''' *Use a molecular builder to find the initial molecular structure. (Avogadro) *Classical Force Field Rela...")
Exercise1
Structural relaxation of the Guanine molecule
- Use a molecular builder to find the initial molecular structure. (Avogadro)
- Classical Force Field Relaxation (using a built-in engine)
- Quantum Mechanics Relaxation refinement (Quantum ESPRESSO) (thr=10^-3)
- Use the xcrysden software to visualize the relaxation path.