Quaterthiophene (C16H10S4) - excitons of #1039

CAM-B3LYP def2-TZVP 40 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 1.517 3.255 eV
▸ S2 Ag 0.000 4.282 eV
▸ S3 Ag 0.000 4.620 eV
▸ S4 Bu 0.040 4.913 eV
▸ S5 Ag 0.000 5.035 eV
▸ S6 Bg 0.000 5.133 eV
▸ S7 Au 0.000 5.170 eV
▸ S8 Bu 0.051 5.295 eV
▸ S9 Ag 0.000 5.347 eV
▸ S10 Bu 0.066 5.459 eV
▸ S11 Au 0.000 5.504 eV
▸ S12 Bg 0.000 5.559 eV
▸ S13 Bu 0.143 5.610 eV
▸ S14 Ag 0.000 6.042 eV
▸ S15 Bu 0.015 6.048 eV
▸ S16 Bg 0.000 6.119 eV
▸ S17 Au 0.000 6.121 eV
▸ S18 Au 0.000 6.203 eV
▸ S19 Ag 0.000 6.311 eV
▸ S20 Bg 0.000 6.333 eV
▸ S21 Au 0.000 6.342 eV
▸ S22 Bu 0.124 6.365 eV
▸ S23 Bg 0.000 6.517 eV
▸ S24 Ag 0.000 6.526 eV
▸ S25 Bu 0.014 6.547 eV
▸ S26 Au 0.006 6.640 eV
▸ S27 Ag 0.000 6.724 eV
▸ S28 Bg 0.000 6.797 eV
▸ S29 Au 0.000 6.843 eV
▸ S30 Bg 0.000 6.869 eV
▸ S31 Ag 0.000 6.900 eV
▸ S32 Au 0.000 6.910 eV
▸ S33 Bg 0.000 7.017 eV
▸ S34 Bu 0.397 7.049 eV
▸ S35 Au 0.002 7.052 eV
▸ S36 Ag 0.000 7.079 eV
▸ S37 Bg 0.000 7.138 eV
▸ S38 Au 0.000 7.175 eV
▸ S39 Ag 0.000 7.222 eV
▸ S40 Bg 0.000 7.284 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -60086.88

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-20 12:05:17

Added 2026-08-20 13:56:46

Legacy ID None

System

Full Name Quaterthiophene

Short Name 4T

PubChem CID 395493

Formula C16H10S4

Mass 330.5 u

Point Group C2h

Orientation yx

Aliases 2,2':5',2":5",2'"-quaterthiophene
2,2':5',2'':5'',2'''-Quaterthiophene
2-(2-thienyl)-5-[5-(2-thienyl)-2-thienyl]thiophene
2-(thiophen-2-yl)-5-[5-(thiophen-2-yl)thiophen-2-yl]thiophene
5-{[2,2'-BITHIOPHEN]-5-YL}-2,2'-BITHIOPHENE
I+/--Quaterthienyl
ubql09
|A-Quaterthiophene

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
572 B3LYP 6-31G* NWChem 0.0 0.0 584
756 cc-pVTZ NWChem 0.0 0.0
880 cc-pVTZ Orca 0.0 0.0
1039 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
573 HSE06 6-31G* NWChem 0.0 0.0 585
574 PBE 6-31G* NWChem 0.0 0.0 586
609 PBE0 6-31G* NWChem 0.0 0.0 622
648 6-31G* NWChem 0.0 0.0 663

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM