Iodine dimer

iodine dimer

name iodine dimer
formula I2
CAS number 7553-56-2

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for iodine dimer, I2, computed in WEST by iterative diagonalization.

iodine dimer

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Spectral function

The G0W0 HOMO spectral function of iodine dimer, I2, computed in WEST with full frequency integration.

iodine dimer

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Vertical ionization potential (G0W0)

software XC basis set core electrons self-energy QP eq. solver VIP [eV] ref.
WEST PBE PW PSP-SR FF-CD Full 9.41 [1]
WEST PBE PW PSP-FR FF-CD Full 9.01 [1]
WEST PBE0 PW PSP-SR FF-CD Full 9.64 [1]
WEST PBE0 PW PSP-FR FF-CD Full 9.26 [1]
EXP 9.35 [2]


  • EXP: Experimental value
  • FF-CD: Full frequency integration with contour deformation
  • Full: Full solution of the quasiparticle (QP) equation
  • PSP-FR: Pseudopotentials with fully relativistic effects
  • PSP-SR: Pseudopotentials with scalar relativistic effects
  • PW: Plane waves
  • XC: Exchange and correlation


  1. Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).
  2. P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.