Chrysene (C18H12) - excitons of #1043

CAM-B3LYP def2-TZVP 36 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 Bu 0.004 4.103 eV
▸ S2 Bu 0.135 4.324 eV
▸ S3 Ag 0.000 4.845 eV
▸ S4 Ag 0.000 5.138 eV
▸ S5 Bu 2.073 5.301 eV
▸ S6 Ag 0.000 5.444 eV
▸ S7 Bu 0.320 5.490 eV
▸ S8 Ag 0.000 6.002 eV
▸ S9 Bu 0.042 6.019 eV
▸ S10 Bu 0.259 6.124 eV
▸ S11 Ag 0.000 6.259 eV
▸ S12 Bu 0.949 6.432 eV
▸ S13 Ag 0.000 6.718 eV
▸ S14 Bu 0.136 6.725 eV
▸ S15 Bg 0.000 6.774 eV
▸ S16 Ag 0.000 6.837 eV
▸ S17 Ag 0.000 6.915 eV
▸ S18 Bg 0.000 7.023 eV
▸ S19 Au 0.002 7.096 eV
▸ S20 Bg 0.000 7.111 eV
▸ S21 Bg 0.000 7.178 eV
▸ S22 Bu 0.069 7.227 eV
▸ S23 Bg 0.000 7.249 eV
▸ S24 Au 0.001 7.315 eV
▸ S25 Ag 0.000 7.428 eV
▸ S26 Bu 0.229 7.436 eV
▸ S27 Ag 0.000 7.461 eV
▸ S28 Ag 0.000 7.540 eV
▸ S29 Au 0.001 7.551 eV
▸ S30 Bg 0.000 7.557 eV
▸ S31 Au 0.001 7.589 eV
▸ S32 Au 0.010 7.653 eV
▸ S33 Bg 0.000 7.670 eV
▸ S34 Bg 0.000 7.783 eV
▸ S35 Au 0.001 7.790 eV
▸ S36 Au 0.001 7.828 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18850.19

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-20 12:26:17

Added 2026-08-20 13:57:32

Legacy ID None

System

Full Name Chrysene

Short Name 4phenacene

PubChem CID 9171

Formula C18H12

Mass 228.3 u

Point Group C2h

Orientation yx

Further Reading

Aliases Benz[a]phenanthrene
Benzo[a]phenanthrene
Chrysen
Coal tar pitch volatiles: chrysene

Further Reading Chrysene

  1. Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: from graphene to polycyclic aromatic hydrocarbon molecules

    P. Puschnig and D. Lüftner

    J. Elec. Spec. Rel. Phen. 200, 193 (2015)

    doi.org/10.1016/j.elspec.2015.06.003

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
25 B3LYP 6-31G* NWChem 0.0 0.0 18
173 6-31G* NWChem -1.0 0.5 172
747 cc-pVTZ NWChem 0.0 0.0
980 cc-pVTZ Orca 0.0 0.0
1043 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
107 HSE06 6-31G* NWChem 0.0 0.0 105
145 OT-RSH 6-31G* NWChem 0.0 0.0 143
66 PBE 6-31G* NWChem 0.0 0.0 63
598 PBE0 6-31G* NWChem 0.0 0.0 611
638 6-31G* NWChem 0.0 0.0 652

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM