7,11,18,22-Tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene (C18H8S4) - excitons of #1978

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.218 4.058 eV
▸ S2 Bu 0.110 4.299 eV
▸ S3 Ag 0.000 4.372 eV
▸ S4 Ag 0.000 4.636 eV
▸ S5 Bg 0.000 4.784 eV
▸ S6 Bu 2.070 4.981 eV
▸ S7 Au 0.000 5.265 eV
▸ S8 Bu 0.559 5.285 eV
▸ S9 Ag 0.000 5.304 eV
▸ S10 Bg 0.000 5.438 eV
▸ S11 Au 0.000 5.507 eV
▸ S12 Ag 0.000 5.520 eV
▸ S13 Bu 0.760 5.658 eV
▸ S14 Bg 0.000 5.677 eV
▸ S15 Bu 0.156 5.732 eV
▸ S16 Ag 0.000 5.876 eV
▸ S17 Au 0.000 6.017 eV
▸ S18 Bu 0.033 6.036 eV
▸ S19 Ag 0.000 6.087 eV
▸ S20 Ag 0.000 6.221 eV
▸ S21 Bg 0.000 6.379 eV
▸ S22 Bu 0.037 6.384 eV
▸ S23 Au 0.000 6.405 eV
▸ S24 Ag 0.000 6.461 eV
▸ S25 Bu 0.034 6.492 eV
▸ S26 Bg 0.000 6.561 eV
▸ S27 Ag 0.000 6.584 eV
▸ S28 Ag 0.000 6.616 eV
▸ S29 Au 0.000 6.746 eV
▸ S30 Bu 0.209 6.764 eV
▸ S31 Bu 0.315 6.859 eV
▸ S32 Ag 0.000 6.894 eV
▸ S33 Au 0.009 6.894 eV
▸ S34 Bg 0.000 6.912 eV
▸ S35 Bu 0.165 6.937 eV
▸ S36 Bg 0.000 7.088 eV
▸ S37 Ag 0.000 7.128 eV
▸ S38 Au 0.005 7.166 eV
▸ S39 Bg 0.000 7.171 eV
▸ S40 Au 0.001 7.216 eV
▸ S41 Bu 0.091 7.230 eV
▸ S42 Bg 0.000 7.291 eV
▸ S43 Ag 0.000 7.317 eV
▸ S44 Au 0.000 7.358 eV
▸ S45 Bg 0.000 7.363 eV
▸ S46 Au 0.001 7.391 eV
▸ S47 Bu 0.131 7.424 eV
▸ S48 Au 0.000 7.426 eV
▸ S49 Bg 0.000 7.441 eV
▸ S50 Ag 0.000 7.461 eV
▸ S51 Au 0.000 7.508 eV
▸ S52 Bu 0.233 7.535 eV
▸ S53 Bg 0.000 7.539 eV
▸ S54 Bg 0.000 7.560 eV
▸ S55 Bg 0.000 7.643 eV
▸ S56 Bu 0.043 7.648 eV
▸ S57 Au 0.000 7.651 eV
▸ S58 Ag 0.000 7.688 eV
▸ S59 Au 0.001 7.698 eV
▸ S60 Ag 0.000 7.750 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -62128.67

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 08:29:37

Legacy ID None

System

Full Name 7,11,18,22-Tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene

Short Name CID59518306

Formula C18H8S4

Mass 352.5 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
1978 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM