Difference between revisions of "Electronic properties of isolated molecules"
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===Exercise1=== | ===Exercise1=== | ||
Revision as of 12:37, 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.