Sexithiophene (C24H14S6) - excitons of #1041

CAM-B3LYP def2-TZVP 44 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 2.446 2.855 eV
▸ S2 Ag 0.000 3.645 eV
▸ S3 Ag 0.000 4.063 eV
▸ S4 Bu 0.156 4.262 eV
▸ S5 Bu 0.016 4.659 eV
▸ S6 Ag 0.000 4.736 eV
▸ S7 Ag 0.000 4.911 eV
▸ S8 Bu 0.031 4.999 eV
▸ S9 Bu 0.029 5.033 eV
▸ S10 Bg 0.000 5.037 eV
▸ S11 Au 0.000 5.042 eV
▸ S12 Bu 0.009 5.106 eV
▸ S13 Bg 0.000 5.158 eV
▸ S14 Au 0.001 5.179 eV
▸ S15 Ag 0.000 5.222 eV
▸ S16 Ag 0.000 5.264 eV
▸ S17 Bu 0.111 5.327 eV
▸ S18 Ag 0.000 5.409 eV
▸ S19 Au 0.000 5.508 eV
▸ S20 Bg 0.000 5.533 eV
▸ S21 Bu 0.128 5.672 eV
▸ S22 Ag 0.000 5.725 eV
▸ S23 Bu 0.043 5.886 eV
▸ S24 Ag 0.000 5.933 eV
▸ S25 Au 0.000 5.975 eV
▸ S26 Bg 0.000 6.049 eV
▸ S27 Ag 0.000 6.057 eV
▸ S28 Bu 0.162 6.074 eV
▸ S29 Au 0.000 6.074 eV
▸ S30 Bg 0.000 6.110 eV
▸ S31 Au 0.000 6.117 eV
▸ S32 Ag 0.000 6.193 eV
▸ S33 Ag 0.000 6.225 eV
▸ S34 Bu 0.022 6.292 eV
▸ S35 Bg 0.000 6.320 eV
▸ S36 Au 0.000 6.335 eV
▸ S37 Bg 0.000 6.383 eV
▸ S38 Bu 0.002 6.386 eV
▸ S39 Bg 0.000 6.417 eV
▸ S40 Ag 0.000 6.431 eV
▸ S41 Bu 0.008 6.434 eV
▸ S42 Au 0.000 6.529 eV
▸ S43 Au 0.007 6.563 eV
▸ S44 Bu 0.000 6.596 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -90118.49

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:57:10

Legacy ID None

System

Full Name Sexithiophene

Short Name 6T

Formula C24H14S6

Mass 494.7 u

Point Group C2h

Orientation yx

Further Reading

Further Reading Sexithiophene

  1. Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl

    S. Berkebile, G. Koller, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey

    Appl. Phys. A 95, 101 (2009)

    doi.org/10.1007/s00339-008-5034-9

  2. Observing the spatial and temporal evolution of exciton wave functions in organic semiconductors

    M. Theilen, S. Kaidisch, M. Stettner, S. Zajusch, E. Fackelman, A. Adamkiewicz, R. Wallauer, A. Windischbacher, C. S. Kern, M. G. Ramsey, F. C. Bocquet, S. Soubatch, F. S. Tautz, U. Höfer, and P. Puschnig

    Phys. Rev. X (2026)

    doi.org/10.1103/3zmg-276c

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
23 B3LYP 6-31G* NWChem 0.0 0.0 16
171 6-31G* NWChem -1.0 0.5 170
758 cc-pVTZ NWChem 0.0 0.0
882 cc-pVTZ Orca 0.0 0.0
1041 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
105 HSE06 6-31G* NWChem 0.0 0.0 103
64 PBE 6-31G* NWChem 0.0 0.0 61
611 PBE0 6-31G* NWChem 0.0 0.0 624
650 6-31G* NWChem 0.0 0.0 665

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM