Terthiophene (C12H8S3) - excitons of #1038

CAM-B3LYP def2-TZVP 30 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 1.025 3.639 eV
▸ S2 A1 0.001 4.767 eV
▸ S3 A1 0.004 5.191 eV
▸ S4 A1 0.000 5.228 eV
▸ S5 B2 0.000 5.241 eV
▸ S6 B1 0.008 5.336 eV
▸ S7 A2 0.000 5.477 eV
▸ S8 A1 0.160 5.504 eV
▸ S9 B2 0.000 5.627 eV
▸ S10 B1 0.023 6.032 eV
▸ S11 A2 0.000 6.155 eV
▸ S12 A2 0.000 6.320 eV
▸ S13 B2 0.000 6.335 eV
▸ S14 B1 0.043 6.362 eV
▸ S15 A2 0.000 6.428 eV
▸ S16 B1 0.093 6.637 eV
▸ S17 A1 0.005 6.691 eV
▸ S18 A2 0.000 6.733 eV
▸ S19 B2 0.005 6.744 eV
▸ S20 B1 0.004 6.909 eV
▸ S21 B1 0.006 6.967 eV
▸ S22 A2 0.000 7.030 eV
▸ S23 B2 0.001 7.058 eV
▸ S24 B2 0.001 7.168 eV
▸ S25 A2 0.000 7.182 eV
▸ S26 A1 0.000 7.249 eV
▸ S27 A1 0.491 7.285 eV
▸ S28 A2 0.000 7.375 eV
▸ S29 B2 0.002 7.420 eV
▸ S30 A2 0.000 7.479 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -45071.23

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:56:43

Legacy ID None

System

Full Name Terthiophene

Short Name 3T

Formula C12H8S3

Mass 248.4 u

Point Group C2v

Orientation xz

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
569 B3LYP 6-31G* NWChem 0.0 0.0 581
755 cc-pVTZ NWChem 0.0 0.0
862 cc-pVTZ Orca 0.0 0.0
1038 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
570 HSE06 6-31G* NWChem 0.0 0.0 582
571 PBE 6-31G* NWChem 0.0 0.0 583
608 PBE0 6-31G* NWChem 0.0 0.0 621
647 6-31G* NWChem 0.0 0.0 662

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM