Quaterrylene (C40H20) - excitons of #1059

CAM-B3LYP def2-TZVP 80 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 1.966 2.216 eV
▸ S2 Ag 0.000 3.321 eV
▸ S3 Ag 0.000 3.410 eV
▸ S4 B1g 0.000 3.415 eV
▸ S5 B1g 0.000 3.487 eV
▸ S6 B3u 0.001 3.789 eV
▸ S7 B1g 0.000 3.810 eV
▸ S8 B1g 0.000 4.138 eV
▸ S9 B3u 0.014 4.192 eV
▸ S10 B2u 0.049 4.254 eV
▸ S11 B3u 0.001 4.286 eV
▸ S12 B1g 0.000 4.293 eV
▸ S13 B2u 0.035 4.393 eV
▸ S14 B3u 0.014 4.626 eV
▸ S15 B2u 0.009 4.861 eV
▸ S16 B3u 0.085 4.968 eV
▸ S17 B1g 0.000 5.019 eV
▸ S18 Ag 0.000 5.030 eV
▸ S19 Ag 0.000 5.164 eV
▸ S20 B3u 0.038 5.219 eV
▸ S21 B3u 0.024 5.225 eV
▸ S22 B3u 0.395 5.401 eV
▸ S23 B2u 0.000 5.464 eV
▸ S24 B1g 0.000 5.509 eV
▸ S25 B1g 0.000 5.674 eV
▸ S26 B3u 0.074 5.701 eV
▸ S27 B2u 1.924 5.705 eV
▸ S28 B1g 0.000 5.712 eV
▸ S29 B3g 0.000 5.726 eV
▸ S30 Ag 0.000 5.730 eV
▸ S31 B3u 0.114 5.743 eV
▸ S32 Ag 0.000 5.813 eV
▸ S33 B3u 0.003 5.820 eV
▸ S34 B2g 0.000 5.899 eV
▸ S35 Au 0.000 5.927 eV
▸ S36 B1g 0.000 5.935 eV
▸ S37 Ag 0.000 5.965 eV
▸ S38 B2u 0.000 5.985 eV
▸ S39 B1g 0.000 5.993 eV
▸ S40 Ag 0.000 6.091 eV
▸ S41 B3g 0.000 6.098 eV
▸ S42 B1u 0.000 6.133 eV
▸ S43 B2g 0.000 6.138 eV
▸ S44 B2u 0.292 6.148 eV
▸ S45 B1g 0.000 6.210 eV
▸ S46 Au 0.000 6.244 eV
▸ S47 B2u 2.823 6.247 eV
▸ S48 Ag 0.000 6.295 eV
▸ S49 B2u 0.065 6.311 eV
▸ S50 B1u 0.000 6.375 eV
▸ S51 Au 0.000 6.393 eV
▸ S52 B1g 0.000 6.402 eV
▸ S53 B3u 0.851 6.453 eV
▸ S54 B2u 0.000 6.486 eV
▸ S55 B3u 0.185 6.531 eV
▸ S56 Ag 0.000 6.538 eV
▸ S57 B1g 0.000 6.559 eV
▸ S58 B2u 0.000 6.622 eV
▸ S59 B1g 0.000 6.635 eV
▸ S60 B3g 0.000 6.635 eV
▸ S61 Ag 0.000 6.680 eV
▸ S62 B2g 0.000 6.690 eV
▸ S63 B3g 0.000 6.699 eV
▸ S64 B1g 0.000 6.735 eV
▸ S65 B3u 0.089 6.743 eV
▸ S66 Ag 0.000 6.797 eV
▸ S67 B2g 0.000 6.847 eV
▸ S68 B2u 0.047 6.872 eV
▸ S69 B2u 0.009 6.880 eV
▸ S70 B1g 0.000 6.897 eV
▸ S71 B2u 0.001 6.914 eV
▸ S72 Au 0.000 6.916 eV
▸ S73 B1g 0.000 6.932 eV
▸ S74 Au 0.000 6.939 eV
▸ S75 Ag 0.000 6.974 eV
▸ S76 B2u 0.058 7.030 eV
▸ S77 B3u 0.005 7.033 eV
▸ S78 Ag 0.000 7.060 eV
▸ S79 Ag 0.000 7.076 eV
▸ S80 B3u 0.026 7.101 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -41791.59

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:43:56

Legacy ID None

System

Full Name Quaterrylene

Short Name Q

Formula C40H20

Mass 500.6 u

Point Group D2h

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
398 B3LYP 6-31G* NWChem 0.0 0.0 404
802 cc-pVTZ NWChem 0.0 0.0
895 cc-pVTZ Orca 0.0 0.0
1059 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM