C60 (C60) - excitons of #2110

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B3g 0.000 2.623 eV
▸ S2 B2g 0.000 2.623 eV
▸ S3 B1g 0.000 2.623 eV
▸ S4 B2g 0.000 2.659 eV
▸ S5 B3g 0.000 2.659 eV
▸ S6 B1g 0.000 2.659 eV
▸ S7 B2g 0.000 2.677 eV
▸ S8 B1g 0.000 2.677 eV
▸ S9 B3g 0.000 2.677 eV
▸ S10 Ag 0.000 2.677 eV
▸ S11 Ag 0.000 3.007 eV
▸ S12 Ag 0.000 3.008 eV
▸ S13 B1g 0.000 3.008 eV
▸ S14 B2g 0.000 3.008 eV
▸ S15 B3g 0.000 3.008 eV
▸ S16 B3u 0.000 3.668 eV
▸ S17 B1u 0.000 3.668 eV
▸ S18 B2u 0.000 3.668 eV
▸ S19 Au 0.000 3.798 eV
▸ S20 Au 0.000 3.798 eV
▸ S21 B1u 0.000 3.798 eV
▸ S22 B3u 0.000 3.798 eV
▸ S23 B2u 0.000 3.798 eV
▸ S24 B2u 0.000 3.899 eV
▸ S25 B3u 0.000 3.899 eV
▸ S26 B1u 0.000 3.899 eV
▸ S27 Au 0.000 3.899 eV
▸ S28 Au 0.000 4.193 eV
▸ S29 B1u 0.000 4.194 eV
▸ S30 B2u 0.000 4.194 eV
▸ S31 B3u 0.000 4.194 eV
▸ S32 Au 0.000 4.315 eV
▸ S33 B2u 0.000 4.315 eV
▸ S34 Au 0.000 4.315 eV
▸ S35 B3u 0.000 4.315 eV
▸ S36 B1u 0.000 4.315 eV
▸ S37 B2u 0.145 4.493 eV
▸ S38 B3u 0.145 4.493 eV
▸ S39 B1u 0.145 4.493 eV
▸ S40 B3u 0.000 4.551 eV
▸ S41 B2u 0.000 4.551 eV
▸ S42 B1u 0.000 4.551 eV
▸ S43 Au 0.000 4.603 eV
▸ S44 Au 0.000 4.603 eV
▸ S45 B2u 0.000 4.603 eV
▸ S46 B1u 0.000 4.603 eV
▸ S47 B3u 0.000 4.603 eV
▸ S48 Au 0.000 4.636 eV
▸ S49 B2u 0.000 4.636 eV
▸ S50 B1u 0.000 4.636 eV
▸ S51 B3u 0.000 4.636 eV
▸ S52 B2u 0.113 4.792 eV
▸ S53 B3u 0.113 4.792 eV
▸ S54 B2u 0.113 4.792 eV
▸ S55 B3u 0.000 4.846 eV
▸ S56 B1u 0.000 4.846 eV
▸ S57 B2u 0.000 4.846 eV
▸ S58 B3g 0.000 5.135 eV
▸ S59 B3g 0.000 5.135 eV
▸ S60 B1g 0.000 5.135 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -62191.02

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 18:13:28

Added 2026-09-15 07:34:04

Legacy ID None

System

Full Name C60

Short Name C60

PubChem CID 123591

Formula C60

Mass 720.7 u

Point Group Cs

Orientation xy

Further Reading

Aliases Buckyball
Fullerene
Fullerite

Further Reading C60

  1. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

    N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari

    Phys. Rev. Lett. 114(16), 166405 (2015)

    doi.org/10.1103/physrevlett.114.166405

  2. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

    P. Wopperer, U. De Giovannini, and A. Rubio

    The European Physical Journal B 90(3), 51 (2017)

    doi.org/10.1140/epjb/e2017-70548-3

  3. Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface

    C. Metzger, M. Graus, M. Grimm, G. Zamborlini, V. Feyer, M. Schwendt, D. Lüftner, P. Puschnig, A. Schöll, and F. Reinert

    Phys. Rev. B 101(16), 165421 (2020)

    doi.org/10.1103/physrevb.101.165421

  4. Signatures of an atomic crystal in the band structure of a C₆₀ thin film

    N. Haag, D. Lüftner, F. Haag, J. Seidel, L. L. Kelly, G. Zamborlini, M. Jugovac, V. Feyer, M. Aeschlimann, P. Puschnig, M. Cinchetti, and B. Stadtmüller

    Phys. Rev. B 101(16), 165422 (2020)

    doi.org/10.1103/physrevb.101.165422

  5. Disentangling the multiorbital contributions of excitons by photoemission exciton tomography

    W. Bennecke, A. Windischbacher, D. Schmitt, J. P. Bange, R. Hemm, C. S. Kern, G. D?Avino, X. Blase, D. Steil, S. Steil, M. Aeschlimann, B. Stadtmüller, M. Reutzel, P. Puschnig, G. S. M. Jansen, and S. Mathias

    Nature Communications 15(1), 1804 (2024)

    doi.org/10.1038/s41467-024-45973-x

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere

Composition

Hole Position

ID XC Functional Basis Set Code Charge Spin Casida Legacy
213 B3LYP 6-31G* NWChem 0.0 0.0 213
1005 cc-pVTZ Orca 0.0 0.0
2110 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM