Anthracene (C14H10) - excitons of #1034

CAM-B3LYP def2-TZVP 28 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.112 3.780 eV
▸ S2 B2u 0.000 4.096 eV
▸ S3 B1g 0.000 5.381 eV
▸ S4 B1g 0.000 5.404 eV
▸ S5 B2u 3.240 5.832 eV
▸ S6 B3u 0.000 5.871 eV
▸ S7 Ag 0.000 5.884 eV
▸ S8 B3u 0.187 6.359 eV
▸ S9 B1u 0.000 6.488 eV
▸ S10 B3u 0.018 6.667 eV
▸ S11 B1u 0.000 6.744 eV
▸ S12 B2g 0.000 6.772 eV
▸ S13 Au 0.000 6.782 eV
▸ S14 B2u 0.003 6.850 eV
▸ S15 Au 0.000 6.905 eV
▸ S16 Ag 0.000 7.009 eV
▸ S17 B3g 0.000 7.127 eV
▸ S18 Ag 0.000 7.277 eV
▸ S19 B2g 0.000 7.518 eV
▸ S20 B3g 0.000 7.544 eV
▸ S21 Au 0.000 7.742 eV
▸ S22 B1g 0.000 7.749 eV
▸ S23 B2g 0.000 7.860 eV
▸ S24 B3u 0.707 7.914 eV
▸ S25 B2u 0.006 7.959 eV
▸ S26 Ag 0.000 7.970 eV
▸ S27 B1u 0.025 8.039 eV
▸ S28 B1u 0.000 8.093 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -14669.78

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 13:56:24

Legacy ID None

System

Full Name Anthracene

Short Name 3A

Formula C14H10

Mass 178.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Anthracene

  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

  2. Efficient and accurate modeling of electron photoemission in nanostructures with TDDFT

    P. Wopperer, U. De Giovannini, and A. Rubio

    The European Physical Journal B 90(3), 51 (2017)

    doi.org/10.1140/epjb/e2017-70548-3

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
16 B3LYP 6-31G* NWChem 0.0 0.0 9
164 6-31G* NWChem -1.0 0.5 163
451 6-31G* NWChem 0.0 0.0 462
504 6-31G* NWChem 0.0 1.0 515
731 cc-pVTZ NWChem 0.0 0.0
977 cc-pVTZ Orca 0.0 0.0
1034 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
98 HSE06 6-31G* NWChem 0.0 0.0 96
139 OT-RSH 6-31G* NWChem 0.0 0.0 137
57 PBE 6-31G* NWChem 0.0 0.0 54
592 PBE0 6-31G* NWChem 0.0 0.0 605
632 6-31G* NWChem 0.0 0.0 646

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM