Bithiophene (C8H6S2) - excitons of #1037

CAM-B3LYP def2-TZVP 20 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.542 4.337 eV
▸ S2 Ag 0.000 5.340 eV
▸ S3 Bu 0.136 5.592 eV
▸ S4 Au 0.000 5.655 eV
▸ S5 Bg 0.000 5.718 eV
▸ S6 Ag 0.000 5.994 eV
▸ S7 Au 0.000 6.337 eV
▸ S8 Bg 0.000 6.341 eV
▸ S9 Ag 0.000 6.398 eV
▸ S10 Au 0.002 6.841 eV
▸ S11 Bg 0.000 6.993 eV
▸ S12 Au 0.003 7.015 eV
▸ S13 Bu 0.087 7.083 eV
▸ S14 Ag 0.000 7.268 eV
▸ S15 Au 0.002 7.423 eV
▸ S16 Bg 0.000 7.510 eV
▸ S17 Bu 0.576 7.589 eV
▸ S18 Bg 0.000 7.658 eV
▸ S19 Ag 0.000 7.697 eV
▸ S20 Au 0.004 7.835 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -30055.42

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:56:42

Legacy ID None

System

Full Name Bithiophene

Short Name 2T

Formula C8H6S2

Mass 166.3 u

Point Group C2h

Orientation yx

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
566 B3LYP 6-31G* NWChem 0.0 0.0 578
754 cc-pVTZ NWChem 0.0 0.0
984 cc-pVTZ Orca 0.0 0.0
1037 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
567 HSE06 6-31G* NWChem 0.0 0.0 579
568 PBE 6-31G* NWChem 0.0 0.0 580
607 PBE0 6-31G* NWChem 0.0 0.0 620
646 6-31G* NWChem 0.0 0.0 661

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM