Terphenyl (C18H14) - excitons of #1030

CAM-B3LYP def2-TZVP 36 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 1.347 4.401 eV
▸ S2 B3u 0.001 4.675 eV
▸ S3 B1g 0.000 5.073 eV
▸ S4 B3u 0.010 5.220 eV
▸ S5 Ag 0.000 5.694 eV
▸ S6 B3u 0.003 5.843 eV
▸ S7 Ag 0.000 6.034 eV
▸ S8 B1g 0.000 6.268 eV
▸ S9 B2u 0.001 6.519 eV
▸ S10 B2u 1.709 6.598 eV
▸ S11 B3u 0.385 6.758 eV
▸ S12 B1g 0.000 6.777 eV
▸ S13 Au 0.000 6.795 eV
▸ S14 B3g 0.000 6.972 eV
▸ S15 Ag 0.000 7.005 eV
▸ S16 B2u 0.000 7.086 eV
▸ S17 B3u 0.002 7.153 eV
▸ S18 B1g 0.000 7.200 eV
▸ S19 B1u 0.001 7.234 eV
▸ S20 B1g 0.000 7.326 eV
▸ S21 B1u 0.002 7.357 eV
▸ S22 B2g 0.000 7.370 eV
▸ S23 B2u 0.006 7.374 eV
▸ S24 Ag 0.000 7.396 eV
▸ S25 Au 0.000 7.423 eV
▸ S26 Ag 0.000 7.504 eV
▸ S27 B1u 0.000 7.589 eV
▸ S28 B3g 0.000 7.635 eV
▸ S29 B3g 0.000 7.663 eV
▸ S30 B2u 0.305 7.703 eV
▸ S31 B2g 0.000 7.754 eV
▸ S32 B2u 0.257 7.830 eV
▸ S33 Au 0.000 7.840 eV
▸ S34 B3g 0.000 7.870 eV
▸ S35 Au 0.000 7.890 eV
▸ S36 B3u 0.733 7.938 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -18882.08

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:24:56

Legacy ID None

System

Full Name Terphenyl

Short Name 3P

Formula C18H14

Mass 230.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Terphenyl

  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
10 B3LYP 6-31G* NWChem 0.0 0.0 3
158 6-31G* NWChem -1.0 0.5 157
741 cc-pVTZ NWChem 0.0 0.0
872 cc-pVTZ Orca 0.0 0.0
1030 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
92 HSE06 6-31G* NWChem 0.0 0.0 90
133 OT-RSH 6-31G* NWChem 0.0 0.0 131
51 PBE 6-31G* NWChem 0.0 0.0 48
586 PBE0 6-31G* NWChem 0.0 0.0 599
626 6-31G* NWChem 0.0 0.0 640

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM