Naphthalene (C10H8) - excitons of #861

CAM-B3LYP def2-TZVP 20 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 — 0.000 4.634 eV
▸ S2 — 0.084 4.846 eV
▸ S3 — 0.000 6.265 eV
▸ S4 — 0.000 6.469 eV
▸ S5 — 2.054 6.567 eV
▸ S6 — 0.351 6.670 eV
▸ S7 — 0.000 6.790 eV
▸ S8 — 0.000 7.034 eV
▸ S9 — 0.000 7.104 eV
▸ S10 — 0.000 7.241 eV
▸ S11 — 0.000 7.442 eV
▸ S12 — 0.000 7.489 eV
▸ S13 — 0.000 7.731 eV
▸ S14 — 0.000 7.735 eV
▸ S15 — 0.009 7.885 eV
▸ S16 — 0.000 8.017 eV
▸ S17 — 0.008 8.050 eV
▸ S18 — 0.000 8.210 eV
▸ S19 — 0.000 8.231 eV
▸ S20 — 0.000 8.376 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -10489.79

Code Orca 6.1.0

Author Christian Kern

Date 2025-06-10 16:02:51

Added 2026-08-12 10:52:59

Legacy ID None

System

Full Name Naphthalene

Short Name 2A

Formula C10H8

Mass 128.2 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Naphthalene

  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
15 B3LYP 6-31G* NWChem 0.0 0.0 8
163 6-31G* NWChem -1.0 0.5 162
399 6-31G* NWChem 0.0 0.0 405
400 6-31G* NWChem 1.0 0.5 410
401 6-31G* NWChem -1.0 0.5 411
505 6-31G* NWChem 0.0 1.0 516
728 cc-pVTZ Orca 0.0 0.0
730 cc-pVTZ NWChem 0.0 0.0
858 cc-pVTZ Orca 1.0 0.5
861 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
97 HSE06 6-31G* NWChem 0.0 0.0 95
138 OT-RSH 6-31G* NWChem 0.0 0.0 136
402 6-31G* NWChem 0.0 0.0 412
403 6-31G* NWChem 1.0 0.5 413
404 6-31G* NWChem -1.0 0.5 414
56 PBE 6-31G* NWChem 0.0 0.0 53
591 PBE0 6-31G* NWChem 0.0 0.0 604
631 6-31G* NWChem 0.0 0.0 645

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM