Solution LAB2 guanine 5

• Back to the previous page: Electronic properties of isolated molecules#Exercise 5

• To relax reactants and products you can use a template file you can find in ./LAB_2/test_molecules/scf_@mol@_relax.in
• A special care need to be paid for the O₂ molecule as the ground state is a triplet:

To take this into account, add the following to the SYSTEM namelist of the pw input file:

From: http://www.wikiwand.com/en/Triplet_oxygen

 nspin = 2 
 tot_charge = 0.0,   
 tot_magnetization = 2.0, 

or

 nspin = 2
 occupations=”smearing”
 smearing=”gaussian”
 degauss=0.01 
 starting_magnetization(1)=1.0