Vibrational Analysis of molecule inside the lattice

[sumit agrawal]

Hii,

I am interested in calculating vibrational spectra of organic molecule (CF3H) inside the N2 lattice (alpha-phase). Can anybody suggest to me how to proceed with this type of calculation in cp2k?

I have some initial thoughts which are following:

1. First I will do cell optimization for the N2 lattice and then I will keep CF3H inside it, then I will perform the geometry optimization. After that I will do vibrational analysis. Or

2. I will do AIMD for the whole system then using TRAVIS i will calculate the IR spectra.  

3. Or without cell optimization I will do the geometry optimization then will do the vibrational analysis.

cpCan anyone suggest to me which would be better or any other way to calculate the IR spectra of this type of system. The picture of the system is attached below.

One more query about the lattice structure: How can we prepare this type of lattice structure? Is any software available?

Thanks,

Sumit