Perylenetetracarboxylic-dianhydride (C24H8O6) - excitons of #1050

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 1.013 2.922 eV
▸ S2 B1g 0.000 3.827 eV
▸ S3 B1g 0.000 4.027 eV
▸ S4 B3u 0.090 4.103 eV
▸ S5 B1u 0.000 4.313 eV
▸ S6 B3g 0.000 4.314 eV
▸ S7 B1g 0.000 4.323 eV
▸ S8 Ag 0.000 4.453 eV
▸ S9 Ag 0.000 4.548 eV
▸ S10 B2g 0.000 4.725 eV
▸ S11 Au 0.000 4.756 eV
▸ S12 B1g 0.000 4.861 eV
▸ S13 B3u 0.226 5.408 eV
▸ S14 B2u 0.003 5.534 eV
▸ S15 B3u 0.153 5.659 eV
▸ S16 B3g 0.000 5.735 eV
▸ S17 Ag 0.000 5.768 eV
▸ S18 B2g 0.000 5.771 eV
▸ S19 B1g 0.000 5.988 eV
▸ S20 B3u 0.086 5.988 eV
▸ S21 Au 0.000 6.017 eV
▸ S22 B3u 0.022 6.032 eV
▸ S23 B2u 0.279 6.045 eV
▸ S24 B2u 0.192 6.117 eV
▸ S25 B3u 0.164 6.176 eV
▸ S26 B1g 0.000 6.188 eV
▸ S27 B1u 0.000 6.216 eV
▸ S28 B3g 0.000 6.231 eV
▸ S29 B3u 0.126 6.298 eV
▸ S30 B2u 0.150 6.340 eV
▸ S31 B2u 1.798 6.484 eV
▸ S32 B1u 0.000 6.499 eV
▸ S33 B2g 0.000 6.528 eV
▸ S34 Ag 0.000 6.607 eV
▸ S35 B3u 0.107 6.686 eV
▸ S36 B2u 0.119 6.706 eV
▸ S37 B3u 0.904 6.784 eV
▸ S38 Au 0.000 6.799 eV
▸ S39 B1u 0.000 6.819 eV
▸ S40 B2u 0.742 6.824 eV
▸ S41 B3g 0.000 6.895 eV
▸ S42 Au 0.000 6.903 eV
▸ S43 B2g 0.000 6.918 eV
▸ S44 Ag 0.000 6.934 eV
▸ S45 B1g 0.000 6.965 eV
▸ S46 Ag 0.000 7.071 eV
▸ S47 Au 0.000 7.094 eV
▸ S48 B2g 0.000 7.106 eV
▸ S49 Ag 0.000 7.195 eV
▸ S50 Au 0.000 7.210 eV
▸ S51 B1u 0.000 7.213 eV
▸ S52 Au 0.000 7.261 eV
▸ S53 B2g 0.000 7.316 eV
▸ S54 B1g 0.000 7.325 eV
▸ S55 B3g 0.000 7.327 eV
▸ S56 B2u 0.391 7.340 eV
▸ S57 B3g 0.000 7.393 eV
▸ S58 B1u 0.001 7.408 eV
▸ S59 Ag 0.000 7.466 eV
▸ S60 Ag 0.000 7.549 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -37290.99

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:00:12

Legacy ID None

System

Full Name Perylenetetracarboxylic-dianhydride

Short Name PTCDA

Formula C24H8O6

Mass 392.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Perylenetetracarboxylic-dianhydride

  1. Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver

    J. Ziroff, F. Forster, A. Schöll, P. Puschnig, and F. Reinert

    Phys. Rev. Lett. 104(23), 233004 (2010)

    doi.org/10.1103/physrevlett.104.233004

  2. Orbital Density Reconstruction for Molecules

    M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, and K. Shimada

    Phys. Rev. Lett. 107(19), 193002 (2011)

    doi.org/10.1103/physrevlett.107.193002

  3. Orbital tomography: Deconvoluting photoemission spectra of organic molecules

    P. Puschnig, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. Ostler, L. Romaner, F. S. Tautz, C. A. Draxl, and M. G. Ramsey

    Phys. Rev. B 84, 235427 (2011)

    doi.org/10.1103/physrevb.84.235427

  4. Electronic and geometric structure of the PTCDA/Ag(110) interface probed by angle-resolved photoemission

    M. Wießner, D. Hauschild, A. Schöll, F. Reinert, V. Feyer, K. Winkler, and B. Krömker

    Phys. Rev. B 86(4), 045417 (2012)

    doi.org/10.1103/physrevb.86.045417

  5. Orbital tomography for highly symmetric adsorbate systems

    B. Stadtmüller, M. Willenbockel, E. Reinisch, T. Ules, M. Ostler, F. Bocquet, S. Soubatch, P. Puschnig, G. Koller, M. G. Ramsey, F. S. Tautz, and C. Kumpf

    European Physics Letters 100, 26008 (2012)

    doi.org/10.1209/0295-5075/100/26008

  6. Energy offsets within a molecular monolayer: The influence of the molecular environment

    M. Willenbockel, B. Stadtmüller, K. Schönauer, F. Bocquet, D. Lüftner, E. M. Reinisch, T. Ules, G. Koller, C. Kumpf, S. Soubatch, P. Puschnig, M. G. Ramsey, and F. S. Tautz

    New J. Phys. 15, 033017 (2013)

    doi.org/10.1088/1367-2630/15/3/033017

  7. Substrate-mediated band-dispersion of electronic states in adsorbed molecules

    M. Wießner, J. Ziroff, F. Forster, M. Arita, K. Shimada, P. Puschnig, A. Schöll, and F. Reinert

    Nature Communications 4, 1514 (2013)

    doi.org/10.1038/ncomms2522

  8. Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

    M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, and S. Kümmel

    New J. Phys. 16, 103005 (2014)

    doi.org/10.1088/1367-2630/16/10/103005

  9. Complete determination of molecular orbitals by measurement of phase symmetry and electron density

    M. Wießner, D. Hauschild, C. Sauer, V. Feyer, A. Scholl, and F. Reinert

    Nature Communications 5, 4156 (2014)

    doi.org/10.1038/ncomms5156

  10. Imaging the wave functions of adsorbed molecules

    D. Lüftner, T. Ules, E. M. Reinisch, G. Koller, S. Soubatch, F. S. Tautz, M. G. Ramsey, and P. Puschnig

    Proc. Nat. Acad. Sci. U. S. A. 111(2), 605 (2014)

    doi.org/10.1073/pnas.1315716110

  11. Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

    B. Stadtmüller, D. Lüftner, M. Willenbockel, E. M. Reinisch, T. Sueyoshi, G. Koller, S. Soubatch, M. G. Ramsey, P. Puschnig, F. S. Tautz, and C. Kumpf

    Nature Communications 5, 3685 (2014)

    doi.org/10.1038/ncomms4685

  12. Exploring three-dimensional orbital imaging with energy-dependent photoemission tomography

    S. Weiß, D. Lüftner, T. Ules, E. M. Reinisch, H. Kaser, A. Gottwald, M. Richter, S. Soubatch, G. Koller, M. G. Ramsey, F. S. Tautz, and P. Puschnig

    Nature Communications 6, 8287 (2015)

    doi.org/10.1038/ncomms9287

  13. Heteromolecular metal-organic interfaces: Electronic and structural fingerprints of chemical bonding

    B. Stadtmüller, S. Schröder, and C. Kumpf

    Journal of Electron Spectroscopy and Related Phenomena 204A, 80 (2015)

    doi.org/10.1016/j.elspec.2015.03.003

  14. Modification of the PTCDA-Ag bond by forming a heteromolecular bilayer film

    B. Stadtmüller, M. Willenbockel, S. Schröder, C. Kleimann, E. M. Reinisch, T. Ules, S. Soubatch, M. G. Ramsey, F. S. Tautz, and C. Kumpf

    Phys. Rev. B 91(15), 155433 (2015)

    doi.org/10.1103/physrevb.91.155433

  15. The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces

    M. Willenbockel, D. Lüftner, B. Stadtmüller, G. Koller, C. Kumpf, P. Puschnig, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    Phys. Chem. Chem. Phys. 17, 1530 (2015)

    doi.org/10.1039/c4cp04595e

  16. Elektronenorbitale in 3D - Photoelektronen-tomographische Bilder von Molekülorbitalen

    G. Koller, P. Puschnig, A. Gottwald, and F. S. Tautz

    Physik in unserer Zeit 4, 192 (2016)

    doi.org/10.1002/piuz.201601442

  17. Perpendicular Emission, Dichroism, and Energy Dependence in Angle-Resolved Photoemission: The Importance of The Final State

    M. Dauth, M. Graus, I. Schelter, M. Wießner, A. Schöll, F. Reinert, and S. Kümmel

    Phys. Rev. Lett. 117(18), 183001 (2016)

    doi.org/10.1103/physrevlett.117.183001

  18. 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

  19. Energy ordering of molecular orbitals

    P. Puschnig, A. D. Boese, M. Willenbockel, M. Meyer, D. Lüftner, E. M. Reinisch, T. Ules, G. Koller, S. Soubatch, M. G. Ramsey, and F. S. Tautz

    J. Phys. Chem. Lett. 8, 208 (2017)

    doi.org/10.1021/acs.jpclett.6b02517

  20. Understanding the photoemission distribution of strongly interacting two-dimensional overlayers

    D. Lüftner, S. Weiß, X. Yang, P. Hurdax, V. Feyer, A. Gottwald, G. Koller, S. Soubatch, P. Puschnig, M. G. Ramsey, and F. S. S. Tautz

    Phys. Rev. B 96, 125402 (2017)

    doi.org/10.1103/physrevb.96.125402

  21. On the decoupling of molecules at metal surfaces

    X. Yang, S. W. I. Krieger, T. Heepenstrick, M. Hollerer, P. Hurdax, D. Lüftner, P. Puschnig, G. Koller, M. G. Ramsey, M. Sokolowski, F. S. Tautz, and S. Soubatch

    Chem. Commun. 54, 9039 (2018)

    doi.org/10.1039/c8cc03334j

  22. Photoemission Tomography: Valence Band Photoemission as a Quantitative Method for Investigating Molecular Films

    P. Puschnig and M. Ramsey

    Encyclopedia of Interfacial Chemistry, 380 (2018)

    doi.org/10.1016/b978-0-12-409547-2.13782-5

  23. Three-dimensional tomographic imaging of molecular orbitals by photoelectron momentum microscopy

    M. Graus, C. Metzger, M. Grimm, P. Nigge, V. Feyer, A. Schöll, and F. Reinert

    Eur. Phys. J. B 92, 80 (2019)

    doi.org/10.1140/epjb/e2019-100015-x

  24. Efficient orbital imaging based on ultrafast momentum microscopy and sparsity-driven phase retrieval

    M. Jansen, M. Keunecke, M. Düvel, C. Möller, D. Schmitt, W. Bennecke, J. Kappert, D. Steil, D. R. Luke, S. Steil, and S. Mathias

    New Journal of Physics 22, 063012 (2020)

    doi.org/10.1088/1367-2630/ab8aae

  25. Tracing orbital images on ultrafast time scales

    R. Wallauer, M. Raths, K. Stallberg, L. Münster, D. Brandstetter, X. Yang, J. Güdde, P. Puschnig, S. Soubatch, C. Kumpf, F. C. Bocquet, F. S. Tautz, and U. Höfer

    Science 371, 1056 (2021)

    doi.org/10.1126/science.abf3286

  26. kMap.py: A Python program for simulation and data analysis in photoemission tomography

    D. Brandstetter, X. Yang, D. Lüftner, F. S. Tautz, and P. Puschnig

    Comp. Phys. Commun. 263, 107905 (2021)

    doi.org/10.1016/j.cpc.2021.107905

  27. Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography

    P. Hurdax, C. S. Kern, T. Boné, A. Haags, L. Egger, X. Yang, H. Kirschner, M. Richter, S. Soubatch, G. Koller, F. S. Tautz, M. Sterrer, P. Puschnig, and M. Ramsey

    ACS Nano 16, 17435 (2022)

    doi.org/10.1021/acsnano.2c08631

  28. Photoemission orbital tomography for excitons in organic molecules

    C. S. Kern, A. Windischbacher, and P. Puschnig

    Phys. Rev. B 108(8), 085132 (2023)

    doi.org/10.1103/physrevb.108.085132

  29. Hybrid Frenkel-Wannier excitons facilitate ultrafast energy transfer at a 2D-organic interface

    W. Bennecke, I. Gonzalez Oliva, J. P. Bange, P. Werner, D. Schmitt, M. Merboldt, A. M. Seiler, K. Watanabe, T. Taniguchi, D. Steil, R. T. Weitz, P. Puschnig, C. Draxl, G. S. M. Jansen, M. Reutzel, and S. Mathias

    Nature Physics (2025)

    doi.org/10.1038/s41567-025-03075-5

  30. Integer charge transfer model - PTCDA on MgO(001)/Ag(001) probing the transition from single to double integer charge transfer

    P. Hurdax, M. Hollerer, C. S. Kern, P. Puschnig, M. Sterrer, and M. G. Ramsey.

    The Journal of Physical Chemistry C 129, 1553 (2025)

    doi.org/10.1021/acs.jpcc.4c08104

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
33 B3LYP 6-31G* NWChem 0.0 0.0 26
181 6-31G* NWChem -1.0 0.5 180
392 6-31G* NWChem 1.0 0.5 398
393 6-31G* NWChem 0.0 0.0 399
397 6-31G* NWChem -1.0 0.5 403
772 cc-pVTZ NWChem 0.0 0.0
897 cc-pVTZ Orca 0.0 0.0
1050 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
115 HSE06 6-31G* NWChem 0.0 0.0 113
151 OT-RSH 6-31G* NWChem 0.0 0.0 149
394 6-31G* NWChem 1.0 0.5 400
395 6-31G* NWChem 0.0 0.0 401
396 6-31G* NWChem -1.0 0.5 402
74 PBE 6-31G* NWChem 0.0 0.0 71
605 PBE0 6-31G* NWChem 0.0 0.0 618
644 6-31G* NWChem 0.0 0.0 659

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM