Heptacene (C30H18) - excitons of #1062

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.117 1.826 eV
▸ S2 B1g 0.000 2.776 eV
▸ S3 B1g 0.000 2.956 eV
▸ S4 B2u 0.019 3.148 eV
▸ S5 B3u 0.032 3.711 eV
▸ S6 B3u 0.012 3.897 eV
▸ S7 Ag 0.000 4.058 eV
▸ S8 B2u 7.384 4.246 eV
▸ S9 B1g 0.000 4.539 eV
▸ S10 B3u 0.087 4.610 eV
▸ S11 B1g 0.000 4.640 eV
▸ S12 B3u 0.000 4.955 eV
▸ S13 B2u 0.000 5.045 eV
▸ S14 B3u 0.001 5.148 eV
▸ S15 B1g 0.000 5.185 eV
▸ S16 Ag 0.000 5.243 eV
▸ S17 B3u 0.007 5.289 eV
▸ S18 Ag 0.000 5.413 eV
▸ S19 B1g 0.000 5.470 eV
▸ S20 B1g 0.000 5.560 eV
▸ S21 B1u 0.000 5.589 eV
▸ S22 B1u 0.000 5.635 eV
▸ S23 B1g 0.000 5.781 eV
▸ S24 B3g 0.000 5.823 eV
▸ S25 Au 0.000 5.952 eV
▸ S26 B3g 0.000 5.959 eV
▸ S27 Ag 0.000 5.969 eV
▸ S28 Ag 0.000 5.980 eV
▸ S29 B3u 0.007 6.036 eV
▸ S30 B2u 0.001 6.064 eV
▸ S31 B2g 0.000 6.073 eV
▸ S32 B1u 0.000 6.112 eV
▸ S33 B3u 0.069 6.144 eV
▸ S34 Au 0.000 6.186 eV
▸ S35 B3u 0.143 6.232 eV
▸ S36 B2g 0.000 6.271 eV
▸ S37 B3u 0.002 6.326 eV
▸ S38 B1u 0.000 6.361 eV
▸ S39 Au 0.000 6.422 eV
▸ S40 B2g 0.000 6.424 eV
▸ S41 B1g 0.000 6.431 eV
▸ S42 B2u 0.032 6.439 eV
▸ S43 B3g 0.000 6.499 eV
▸ S44 B2u 0.036 6.512 eV
▸ S45 B2u 0.392 6.681 eV
▸ S46 B2u 0.001 6.720 eV
▸ S47 B2g 0.000 6.726 eV
▸ S48 B1g 0.000 6.768 eV
▸ S49 B3u 0.000 6.801 eV
▸ S50 B1g 0.000 6.814 eV
▸ S51 B3g 0.000 6.841 eV
▸ S52 Ag 0.000 6.854 eV
▸ S53 B1g 0.000 6.940 eV
▸ S54 B3u 0.392 6.972 eV
▸ S55 B1u 0.000 7.004 eV
▸ S56 B2g 0.000 7.014 eV
▸ S57 Au 0.000 7.045 eV
▸ S58 Ag 0.000 7.109 eV
▸ S59 B2u 0.232 7.125 eV
▸ S60 Au 0.000 7.137 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31388.94

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:45:51

Legacy ID None

System

Full Name Heptacene

Short Name 7A

Formula C30H18

Mass 378.5 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Heptacene

  1. Demonstrating the Impact of the Adsorbate Orientation on the Charge Transfer at Organic-Metal Interfaces

    T. G. Boné, A. Windischbacher, M. S. Saẗtele, K. Greulich, L. Egger, T. Jauk, F. Lackner, H. F. Bettinger, H. Peisert, T. Chassé, M. G. Ramsey, M. Sterrer, G. Koller, and P. Puschnig

    J. Phys. Chem. C 125, 9129 (2021)

    doi.org/10.1021/acs.jpcc.1c01306

  2. Going beyond Pentacene: Photoemission Tomography of a Heptacene Monolayer on Ag(110)

    M. S. Sättele, A. Windischbacher, L. Egger, A. Haags, P. Hurdax, H. Kirschner, A. Gottwald, M. Richter, F. C. Bocquet, S. Soubatch, F. S. Tautz, H. F. Bettinger, H. Peisert, T. Chassé, M. G. Ramsey, P. Puschnig, and G. Koller

    J. Phys. Chem. C 125, 2918 (2021)

    doi.org/10.1021/acs.jpcc.0c09062

  3. Orientation, electronic decoupling and band dispersion of heptacene on modified and nanopatterned copper surfaces

    T. Bone, A. Windischbacher, L. Scheucher, F. Presel, P. Schnabl, M. S. Wagner, H. F. Bettinger, H. Peisert, T. Chasse, P. Puschnig, M. G. Ramsey, M. Sterrer, and G. Koller

    Journal of Physics: Condensed Matter 35, 475003 (2023)

    doi.org/10.1088/1361-648x/acf105

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
20 B3LYP 6-31G* NWChem 0.0 0.0 13
168 6-31G* NWChem -1.0 0.5 167
509 6-31G* NWChem 0.0 1.0 520
735 cc-pVTZ NWChem 0.0 0.0
866 cc-pVTZ Orca 0.0 0.0
1062 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
102 HSE06 6-31G* NWChem 0.0 0.0 100
143 OT-RSH 6-31G* NWChem 0.0 0.0 141
61 PBE 6-31G* NWChem 0.0 0.0 58
596 PBE0 6-31G* NWChem 0.0 0.0 609
636 6-31G* NWChem 0.0 0.0 650

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM