Quaterphenyl (C24H18) - excitons of #1031

CAM-B3LYP def2-TZVP 48 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 2.024 4.048 eV
▸ S2 B1g 0.000 4.556 eV
▸ S3 B3u 0.002 4.833 eV
▸ S4 Ag 0.000 5.108 eV
▸ S5 B1g 0.000 5.120 eV
▸ S6 B3u 0.014 5.186 eV
▸ S7 Ag 0.000 5.525 eV
▸ S8 B1g 0.000 5.682 eV
▸ S9 B2u 0.045 5.973 eV
▸ S10 B3u 0.004 5.980 eV
▸ S11 B1g 0.000 6.338 eV
▸ S12 B2u 0.003 6.406 eV
▸ S13 B3u 0.002 6.423 eV
▸ S14 B2u 2.043 6.504 eV
▸ S15 Ag 0.000 6.527 eV
▸ S16 Au 0.000 6.660 eV
▸ S17 B3u 0.399 6.663 eV
▸ S18 B1g 0.000 6.758 eV
▸ S19 Ag 0.000 6.846 eV
▸ S20 B3g 0.000 6.847 eV
▸ S21 B3u 0.024 6.878 eV
▸ S22 B2u 0.308 6.925 eV
▸ S23 B1g 0.000 7.000 eV
▸ S24 B3u 0.013 7.023 eV
▸ S25 B2g 0.000 7.035 eV
▸ S26 B1u 0.000 7.051 eV
▸ S27 B2u 0.019 7.075 eV
▸ S28 B1g 0.000 7.082 eV
▸ S29 Ag 0.000 7.136 eV
▸ S30 Au 0.000 7.268 eV
▸ S31 B1u 0.002 7.294 eV
▸ S32 B3g 0.000 7.306 eV
▸ S33 Ag 0.000 7.311 eV
▸ S34 Ag 0.000 7.382 eV
▸ S35 B2u 0.048 7.395 eV
▸ S36 B2u 0.126 7.456 eV
▸ S37 B3g 0.000 7.476 eV
▸ S38 Au 0.000 7.509 eV
▸ S39 B1g 0.000 7.526 eV
▸ S40 B3g 0.000 7.536 eV
▸ S41 B2g 0.000 7.575 eV
▸ S42 Ag 0.000 7.673 eV
▸ S43 B1u 0.004 7.674 eV
▸ S44 B3u 0.581 7.687 eV
▸ S45 B1u 0.000 7.716 eV
▸ S46 B2u 0.371 7.724 eV
▸ S47 B1g 0.000 7.760 eV
▸ S48 Au 0.000 7.778 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -25168.10

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:54:56

Legacy ID None

System

Full Name Quaterphenyl

Short Name 4P

Formula C24H18

Mass 306.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Quaterphenyl

  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
11 B3LYP 6-31G* NWChem 0.0 0.0 4
159 6-31G* NWChem -1.0 0.5 158
742 cc-pVTZ NWChem 0.0 0.0
873 cc-pVTZ Orca 0.0 0.0
1031 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
93 HSE06 6-31G* NWChem 0.0 0.0 91
134 OT-RSH 6-31G* NWChem 0.0 0.0 132
52 PBE 6-31G* NWChem 0.0 0.0 49
587 PBE0 6-31G* NWChem 0.0 0.0 600
627 6-31G* NWChem 0.0 0.0 641

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM