Terrylene (C30H16) - excitons of #2071

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 1.211 2.723 eV
▸ S2 B2u 0.001 3.716 eV
▸ S3 B1g 0.000 3.868 eV
▸ S4 Ag 0.000 4.044 eV
▸ S5 B1g 0.000 4.110 eV
▸ S6 Ag 0.000 4.143 eV
▸ S7 B2u 0.008 4.320 eV
▸ S8 B1g 0.000 4.337 eV
▸ S9 B2u 0.001 4.514 eV
▸ S10 B3u 0.024 5.108 eV
▸ S11 B1g 0.000 5.123 eV
▸ S12 B3u 0.004 5.232 eV
▸ S13 B2u 0.156 5.309 eV
▸ S14 B2u 0.268 5.517 eV
▸ S15 Ag 0.000 5.639 eV
▸ S16 B1g 0.000 5.714 eV
▸ S17 B2u 0.236 5.776 eV
▸ S18 B3u 0.002 5.823 eV
▸ S19 B2u 0.001 5.910 eV
▸ S20 B2g 0.000 5.989 eV
▸ S21 B3u 0.045 6.034 eV
▸ S22 B3g 0.000 6.040 eV
▸ S23 B2u 0.005 6.091 eV
▸ S24 B3u 0.499 6.117 eV
▸ S25 B1g 0.000 6.124 eV
▸ S26 Ag 0.000 6.136 eV
▸ S27 Au 0.000 6.153 eV
▸ S28 B1g 0.000 6.307 eV
▸ S29 B2g 0.000 6.353 eV
▸ S30 Ag 0.000 6.355 eV
▸ S31 B2u 0.032 6.397 eV
▸ S32 B3u 3.004 6.398 eV
▸ S33 B3g 0.000 6.417 eV
▸ S34 Ag 0.000 6.515 eV
▸ S35 B1u 0.000 6.577 eV
▸ S36 B1g 0.000 6.592 eV
▸ S37 Au 0.000 6.632 eV
▸ S38 Ag 0.000 6.666 eV
▸ S39 B3u 0.001 6.705 eV
▸ S40 B1u 0.000 6.719 eV
▸ S41 Au 0.000 6.749 eV
▸ S42 B2u 1.345 6.815 eV
▸ S43 Ag 0.000 6.866 eV
▸ S44 B3u 0.120 6.901 eV
▸ S45 B1g 0.000 6.930 eV
▸ S46 Ag 0.000 7.020 eV
▸ S47 B2u 0.302 7.020 eV
▸ S48 B3g 0.000 7.055 eV
▸ S49 B1g 0.000 7.082 eV
▸ S50 B3u 0.141 7.133 eV
▸ S51 B2g 0.000 7.138 eV
▸ S52 Au 0.000 7.165 eV
▸ S53 Ag 0.000 7.187 eV
▸ S54 B2g 0.000 7.193 eV
▸ S55 Ag 0.000 7.217 eV
▸ S56 Ag 0.000 7.236 eV
▸ S57 Ag 0.000 7.245 eV
▸ S58 B1g 0.000 7.370 eV
▸ S59 B3g 0.000 7.377 eV
▸ S60 B3u 0.076 7.397 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -31357.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-14 09:14:26

Legacy ID None

System

Full Name Terrylene

Short Name terrylene

Formula C30H16

Mass 376.5 u

Point Group D2h

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
275 B3LYP 6-31G* NWChem 0.0 0.0 276
801 cc-pVTZ NWChem 0.0 0.0
894 cc-pVTZ Orca 0.0 0.0
2071 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
281 HSE06 6-31G* NWChem 0.0 0.0 282
278 PBE 6-31G* NWChem 0.0 0.0 279
615 PBE0 6-31G* NWChem 0.0 0.0 628
654 6-31G* NWChem 0.0 0.0 669

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM