Perylene (C20H12) - excitons of #1732

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.587 3.400 eV
▸ S2 B1g 0.000 4.041 eV
▸ S3 B2u 0.004 4.429 eV
▸ S4 B1g 0.000 4.503 eV
▸ S5 B1g 0.000 4.849 eV
▸ S6 Ag 0.000 5.082 eV
▸ S7 Ag 0.000 5.164 eV
▸ S8 B1g 0.000 5.255 eV
▸ S9 B2u 0.778 5.844 eV
▸ S10 B3u 0.003 5.910 eV
▸ S11 Ag 0.000 6.263 eV
▸ S12 B3u 0.252 6.286 eV
▸ S13 B3g 0.000 6.290 eV
▸ S14 B2g 0.000 6.345 eV
▸ S15 Au 0.000 6.438 eV
▸ S16 B2u 0.098 6.493 eV
▸ S17 B2u 0.001 6.549 eV
▸ S18 Ag 0.000 6.711 eV
▸ S19 B2g 0.000 6.716 eV
▸ S20 B3u 0.897 6.747 eV
▸ S21 B3g 0.000 6.798 eV
▸ S22 B1g 0.000 6.853 eV
▸ S23 B3u 0.386 6.922 eV
▸ S24 B2u 0.012 6.957 eV
▸ S25 B3u 0.166 7.118 eV
▸ S26 B2u 0.360 7.147 eV
▸ S27 B1u 0.000 7.168 eV
▸ S28 Au 0.000 7.186 eV
▸ S29 Ag 0.000 7.199 eV
▸ S30 B1u 0.004 7.237 eV
▸ S31 B3u 0.007 7.304 eV
▸ S32 Ag 0.000 7.361 eV
▸ S33 B1g 0.000 7.378 eV
▸ S34 Au 0.000 7.379 eV
▸ S35 B2u 2.381 7.394 eV
▸ S36 B2u 0.051 7.479 eV
▸ S37 B3u 0.521 7.507 eV
▸ S38 B1u 0.001 7.532 eV
▸ S39 Au 0.000 7.622 eV
▸ S40 B1u 0.004 7.650 eV
▸ S41 Au 0.000 7.657 eV
▸ S42 B3g 0.000 7.721 eV
▸ S43 B2g 0.000 7.772 eV
▸ S44 B3u 0.591 7.781 eV
▸ S45 Au 0.000 7.802 eV
▸ S46 B2g 0.000 7.899 eV
▸ S47 B3g 0.000 8.016 eV
▸ S48 B2g 0.000 8.031 eV
▸ S49 B1u 0.011 8.054 eV
▸ S50 Ag 0.000 8.070 eV
▸ S51 B3g 0.000 8.076 eV
▸ S52 B2g 0.000 8.087 eV
▸ S53 Au 0.000 8.166 eV
▸ S54 B3g 0.000 8.329 eV
▸ S55 Au 0.000 8.367 eV
▸ S56 B1u 0.000 8.429 eV
▸ S57 Ag 0.000 8.435 eV
▸ S58 B2g 0.000 8.515 eV
▸ S59 B3g 0.000 8.532 eV
▸ S60 Au 0.000 8.539 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -20923.14

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:37:13

Legacy ID None

System

Full Name Perylene

Short Name perylene

Formula C20H12

Mass 252.3 u

Point Group D2h

Orientation xy

Further Reading

Further Reading Perylene

  1. Photoelectron Angular Distribution Induced by Weak Intermolecular Interaction in Highly-Ordered Aromatic Molecules

    H. Yamane and N. Kosugi

    The Journal of Physical Chemistry C (2018)

    doi.org/10.1021/acs.jpcc.8b08346

  2. Observation of Hole States at Perylene/Au(110) and Au(111) Interfaces

    O. Endo, F. Matsui, S. Kera, W. Chun, M. Nakamura, K. Amemiya, and H. Ozaki

    The Journal of Physical Chemistry C(0) (2022)

    doi.org/10.1021/acs.jpcc.2c04060

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
269 B3LYP 6-31G* NWChem 0.0 0.0 270
766 cc-pVTZ NWChem 0.0 0.0
888 cc-pVTZ Orca 0.0 0.0
1732 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
273 HSE06 6-31G* NWChem 0.0 0.0 274
271 PBE 6-31G* NWChem 0.0 0.0 272
613 PBE0 6-31G* NWChem 0.0 0.0 626
652 6-31G* NWChem 0.0 0.0 667

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM