2,8-Dimethyltetracene (C20H16) - excitons of #1273

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.108 3.138 eV
▸ S2 Bu 0.003 3.774 eV
▸ S3 Ag 0.000 4.508 eV
▸ S4 Ag 0.000 4.671 eV
▸ S5 Bu 4.597 5.219 eV
▸ S6 Ag 0.000 5.262 eV
▸ S7 Bu 0.107 5.498 eV
▸ S8 Ag 0.000 5.590 eV
▸ S9 Bu 0.030 5.663 eV
▸ S10 Bu 0.108 6.071 eV
▸ S11 Bg 0.000 6.235 eV
▸ S12 Bg 0.000 6.266 eV
▸ S13 Ag 0.000 6.317 eV
▸ S14 Bu 0.001 6.474 eV
▸ S15 Au 0.001 6.506 eV
▸ S16 Bg 0.000 6.534 eV
▸ S17 Bg 0.000 6.563 eV
▸ S18 Ag 0.000 6.569 eV
▸ S19 Ag 0.000 6.572 eV
▸ S20 Au 0.000 6.648 eV
▸ S21 Au 0.001 6.710 eV
▸ S22 Au 0.001 6.855 eV
▸ S23 Bu 0.400 6.923 eV
▸ S24 Ag 0.000 6.930 eV
▸ S25 Bg 0.000 7.060 eV
▸ S26 Ag 0.000 7.183 eV
▸ S27 Ag 0.000 7.225 eV
▸ S28 Bg 0.000 7.296 eV
▸ S29 Bu 0.005 7.337 eV
▸ S30 Au 0.000 7.377 eV
▸ S31 Au 0.000 7.396 eV
▸ S32 Bu 0.086 7.454 eV
▸ S33 Bg 0.000 7.465 eV
▸ S34 Ag 0.000 7.623 eV
▸ S35 Au 0.000 7.701 eV
▸ S36 Bu 0.000 7.781 eV
▸ S37 Bg 0.000 7.802 eV
▸ S38 Bg 0.000 7.813 eV
▸ S39 Ag 0.000 7.870 eV
▸ S40 Au 0.008 7.919 eV
▸ S41 Bg 0.000 7.927 eV
▸ S42 Bu 0.024 7.951 eV
▸ S43 Ag 0.000 7.959 eV
▸ S44 Bg 0.000 7.990 eV
▸ S45 Au 0.012 8.063 eV
▸ S46 Ag 0.000 8.067 eV
▸ S47 Au 0.002 8.071 eV
▸ S48 Bg 0.000 8.147 eV
▸ S49 Au 0.000 8.156 eV
▸ S50 Au 0.000 8.165 eV
▸ S51 Au 0.003 8.219 eV
▸ S52 Bu 0.149 8.275 eV
▸ S53 Bg 0.000 8.276 eV
▸ S54 Bu 0.085 8.324 eV
▸ S55 Au 0.001 8.356 eV
▸ S56 Au 0.000 8.372 eV
▸ S57 Bg 0.000 8.378 eV
▸ S58 Bu 0.185 8.392 eV
▸ S59 Bg 0.000 8.398 eV
▸ S60 Au 0.000 8.447 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20988.27

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 19:51:11

Legacy ID None

System

Full Name 2,8-Dimethyltetracene

Short Name 2,8-dimethyltetracene

Formula C20H16

Mass 256.3 u

Point Group C2h

Orientation xy

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
1273 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM