Octacyclo[20.8.0.02,11.03,8.04,29.012,21.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,12,14,16,18,20,23,25(30),26,28-pentadecaene (C30H16) - excitons of #1998

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B1 0.313 3.262 eV
▸ S2 A1 0.001 3.708 eV
▸ S3 B1 0.024 3.806 eV
▸ S4 B1 0.061 4.169 eV
▸ S5 A1 0.011 4.456 eV
▸ S6 B1 0.000 4.498 eV
▸ S7 B1 0.001 4.721 eV
▸ S8 A1 2.654 4.734 eV
▸ S9 B1 0.001 4.953 eV
▸ S10 A1 0.390 5.069 eV
▸ S11 B1 0.010 5.135 eV
▸ S12 A1 0.023 5.165 eV
▸ S13 B1 0.396 5.367 eV
▸ S14 A1 0.234 5.428 eV
▸ S15 B1 0.015 5.531 eV
▸ S16 A1 0.034 5.610 eV
▸ S17 B1 0.001 5.668 eV
▸ S18 B1 0.020 5.877 eV
▸ S19 A1 0.067 5.909 eV
▸ S20 A1 0.000 5.941 eV
▸ S21 B1 0.046 6.040 eV
▸ S22 A1 0.727 6.130 eV
▸ S23 B1 0.171 6.170 eV
▸ S24 B2 0.000 6.222 eV
▸ S25 B1 0.266 6.235 eV
▸ S26 A1 0.139 6.281 eV
▸ S27 A2 0.000 6.404 eV
▸ S28 A1 0.208 6.414 eV
▸ S29 B1 0.007 6.459 eV
▸ S30 B1 0.001 6.521 eV
▸ S31 A1 0.345 6.525 eV
▸ S32 B2 0.001 6.567 eV
▸ S33 A1 0.113 6.571 eV
▸ S34 B1 0.012 6.583 eV
▸ S35 A2 0.000 6.586 eV
▸ S36 B2 0.000 6.668 eV
▸ S37 A1 0.006 6.681 eV
▸ S38 A2 0.000 6.706 eV
▸ S39 A1 0.060 6.733 eV
▸ S40 B1 0.204 6.809 eV
▸ S41 B1 0.249 6.937 eV
▸ S42 A1 0.036 6.942 eV
▸ S43 B2 0.000 6.946 eV
▸ S44 A1 0.040 6.993 eV
▸ S45 A2 0.000 6.996 eV
▸ S46 B1 0.520 7.017 eV
▸ S47 A2 0.000 7.020 eV
▸ S48 B1 0.062 7.099 eV
▸ S49 B1 0.003 7.158 eV
▸ S50 A1 0.349 7.181 eV
▸ S51 B1 0.099 7.222 eV
▸ S52 A1 0.005 7.232 eV
▸ S53 B2 0.001 7.249 eV
▸ S54 A2 0.000 7.277 eV
▸ S55 B2 0.007 7.316 eV
▸ S56 B2 0.000 7.338 eV
▸ S57 A2 0.000 7.343 eV
▸ S58 B1 0.326 7.366 eV
▸ S59 A1 0.288 7.406 eV
▸ S60 A2 0.000 7.433 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31358.15

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:39:21

Legacy ID None

System

Full Name Octacyclo[20.8.0.02,11.03,8.04,29.012,21.014,19.025,30]triaconta-1(22),2(11),3(8),4,6,9,12,14,16,18,20,23,25(30),26,28-pentadecaene

Short Name anthra(1,2,3,4-ghi)perylene

Formula C30H16

Mass 376.5 u

Point Group C2v

Orientation zx

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
1998 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM