Electronic properties of isolated molecules: Difference between revisions
Jump to navigation
Jump to search
| Line 2: | Line 2: | ||
===Exercise1=== | ===Exercise1=== | ||
[[File:guanine1.png| | [[File:guanine1.png|80px|thumb]] | ||
[[File:guanine2.png| | [[File:guanine2.png|80px|thumb]] | ||
'''Structural relaxation of the Guanine molecule''' | '''Structural relaxation of the Guanine molecule''' | ||
Revision as of 10:55, 18 March 2021
Prev:LabQSM#Lecture 2: DFT simulations of Molecules
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.