Tetracene (C18H12) - excitons of #1035

CAM-B3LYP def2-TZVP 36 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.118 3.029 eV
▸ S2 B2u 0.002 3.720 eV
▸ S3 B1g 0.000 4.440 eV
▸ S4 B1g 0.000 4.557 eV
▸ S5 Ag 0.000 5.244 eV
▸ S6 B2u 4.387 5.267 eV
▸ S7 B3u 0.001 5.428 eV
▸ S8 B1g 0.000 5.559 eV
▸ S9 B3u 0.009 5.605 eV
▸ S10 B3g 0.000 6.131 eV
▸ S11 B3u 0.069 6.135 eV
▸ S12 B3g 0.000 6.292 eV
▸ S13 Ag 0.000 6.358 eV
▸ S14 B2g 0.000 6.458 eV
▸ S15 B1g 0.000 6.487 eV
▸ S16 B2u 0.000 6.500 eV
▸ S17 Au 0.000 6.527 eV
▸ S18 B1u 0.000 6.565 eV
▸ S19 Ag 0.000 6.586 eV
▸ S20 B2g 0.000 6.594 eV
▸ S21 B3u 0.456 6.899 eV
▸ S22 B1u 0.000 6.918 eV
▸ S23 Au 0.000 6.930 eV
▸ S24 Ag 0.000 6.998 eV
▸ S25 B1g 0.000 7.273 eV
▸ S26 B3g 0.000 7.273 eV
▸ S27 Au 0.000 7.293 eV
▸ S28 Ag 0.000 7.294 eV
▸ S29 B2u 0.008 7.434 eV
▸ S30 B3u 0.096 7.460 eV
▸ S31 B2g 0.000 7.507 eV
▸ S32 B3g 0.000 7.606 eV
▸ S33 Au 0.000 7.682 eV
▸ S34 B1g 0.000 7.703 eV
▸ S35 B2g 0.000 7.774 eV
▸ S36 B2u 0.001 7.856 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18849.62

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:56:26

Legacy ID None

System

Full Name Tetracene

Short Name 4A

Formula C18H12

Mass 228.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetracene

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

  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. Coexisting Charge States in a Unary Organic Monolayer Film on a Metal

    X. Yang, L. Egger, J. Fuchsberger, M. Unzog, D. Lüftner, F. Hajek, P. Hurdax, M. Jugovac, G. Zamborlini, V. Feyer, G. Koller, P. Puschnig, F. S. Tautz, M. G. Ramsey, and S. Soubatch

    The Journal of Physical Chemistry Letters 10, 6438 (2019)

    doi.org/10.1021/acs.jpclett.9b02231

  4. Circular dichroism in the photoelectron angular distribution of achiral molecules

    C. S. Kern, X. Yang, G. Zamborlini, S. Mearini, M. Jugovac, V. Feyer, U. De Giovannini, A. Rubio, S. Soubatch, M. G. Ramsey, F. S. Tautz, and P. Puschnig

    Phys. Rev. Res. 8(2), 023275 (2026)

    doi.org/10.1103/6bkb-4rm3

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
17 B3LYP 6-31G* NWChem 0.0 0.0 10
165 6-31G* NWChem -1.0 0.5 164
454 6-31G* NWChem 0.0 0.0 465
506 6-31G* NWChem 0.0 1.0 517
732 cc-pVTZ NWChem 0.0 0.0
863 cc-pVTZ Orca 0.0 0.0
1035 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
99 HSE06 6-31G* NWChem 0.0 0.0 97
140 OT-RSH 6-31G* NWChem 0.0 0.0 138
58 PBE 6-31G* NWChem 0.0 0.0 55
593 PBE0 6-31G* NWChem 0.0 0.0 606
633 6-31G* NWChem 0.0 0.0 647

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM