User:Delphi/Worktodo

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University Work to do:

Trimer

• Continue the analysis and increment the trimer temp to ~150K

Nose @ 50K - inc. microcanonical run for 5ps - Both input files on cluster ready inc. m/c run

Nose @ 100K - inc. microcanonical run for 5ps

Nose @ 150K - inc. microcanonical run for 5ps

Then run microcanonical sim for 15ps with last 10ps with &DIPOLE card switched on for the molecule polarisation

Calculate dipole moment classically for the Trimer (uud)

Dimer

• Do NEB calculations for the dimer dissociation

Run on capablanca the initial configuration

Including electronic and ionic GS configurations

Run on capablanca the final configuration

Including electronic and ionic GS configurations

Create NEB input file with final positions for the GS of the initial/final

Run NEB simulation on capa

Report

• Finish DFT theory section
• Add graphs to work section
• Do dimer section
• Do trimer section
• Do tetramer section
• Do LDA subsection
• Do GGA subsection
• Future work section
• Conclusion
• Edit the mono/di/tri images to include geometrical information