Toluene

name	toluene
formula	C7H8
CAS number	108-88-3

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for toluene, C₇H₈, computed in WEST by iterative diagonalization, using the PBE functional.

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Spectral function

The G₀W₀ HOMO spectral function of toluene, C₇H₈, computed in WEST with full frequency integration, using the PBE functional.

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Vertical ionization potential (G₀W₀@PBE)

software	basis set	extrapolation	core electrons	self-energy	QP eq. solver	VIP [eV]	ref.
FHI-aims	LO	yes	AE	AC	Full	8.73	[1]
VASP	PW	yes	PSP	AC	Linear	8.79	[2]
VASP	PW	yes	PSP	AC	Full	8.75	[2]
WEST	PW	yes	PSP	FF-CD	Linear	8.753	[3]
WEST	PW	yes	PSP	FF-CD	Full	8.711	[3]
EXP						8.82	[4]

Vertical electron affinity (G₀W₀@PBE)

software	basis set	extrapolation	core electrons	self-energy	QP eq. solver	VEA [eV]	ref.
WEST	PW	yes	PSP	FF-CD	Linear	-0.885	[3]
WEST	PW	yes	PSP	FF-CD	Full	-0.867	[3]

Legend

• AE: All electron
• AC: Analytic continuation
• EXP: Experimental value, if marked in parentheses the ionization potential is not vertical
• FF-CD: Full frequency integration with contour deformation
• FF-RA: Full frequency integration along the real axis
• Full: Full solution of the quasiparticle (QP) equation
• Linear: Solution of the linearized quasiparticle (QP) equation
• LO: Localized orbitals
• PSP: Pseudopotential
• PW: Plane waves

References

1. GW100: Benchmarking G₀W₀ for Molecular Systems, M.J. van Setten et al., J. Chem. Theory Comput. 11, 5665 (2015).
2. GW100: A Plane Wave Perspective for Small Molecules, E. Maggio et al., J. Chem. Theory Comput. 13, 635 (2017).
3. GW100: Comparison of Methods and Accuracy of Results Obtained with the WEST Code, M. Govoni, and G. Galli, J. Chem. Theory Comput. 18, 1895 (2018).
4. 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.