Naphthalenetetracarboxylic-dianhydride (C14H4O6) - excitons of #1049

CAM-B3LYP def2-TZVP 40 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2u 0.422 3.998 eV
▸ S2 B3u 0.083 4.167 eV
▸ S3 B3g 0.000 4.223 eV
▸ S4 B1u 0.001 4.351 eV
▸ S5 B2g 0.000 4.604 eV
▸ S6 Au 0.000 4.798 eV
▸ S7 B1g 0.000 5.090 eV
▸ S8 B1g 0.000 5.529 eV
▸ S9 Ag 0.000 5.639 eV
▸ S10 B3u 0.120 5.848 eV
▸ S11 B2g 0.000 5.915 eV
▸ S12 B1g 0.000 6.088 eV
▸ S13 B3g 0.000 6.206 eV
▸ S14 Au 0.000 6.212 eV
▸ S15 B3u 0.961 6.275 eV
▸ S16 B1u 0.000 6.377 eV
▸ S17 Ag 0.000 6.480 eV
▸ S18 B3g 0.000 6.587 eV
▸ S19 B2u 0.068 6.607 eV
▸ S20 Ag 0.000 6.754 eV
▸ S21 B2g 0.000 6.766 eV
▸ S22 B2g 0.000 6.964 eV
▸ S23 B1u 0.000 7.011 eV
▸ S24 Au 0.000 7.052 eV
▸ S25 B3g 0.000 7.110 eV
▸ S26 Au 0.000 7.147 eV
▸ S27 B1g 0.000 7.176 eV
▸ S28 B2u 1.575 7.225 eV
▸ S29 B3u 0.007 7.345 eV
▸ S30 B3g 0.000 7.364 eV
▸ S31 Au 0.000 7.438 eV
▸ S32 Ag 0.000 7.535 eV
▸ S33 Au 0.000 7.616 eV
▸ S34 B2u 0.123 7.635 eV
▸ S35 B2g 0.000 7.644 eV
▸ S36 B1u 0.000 7.690 eV
▸ S37 Ag 0.000 7.766 eV
▸ S38 B1u 0.000 7.803 eV
▸ S39 B3u 0.077 8.028 eV
▸ S40 B2u 0.163 8.031 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -26856.77

Code Orca 6.1.0

Author Peter Puschnig

Date 2026-08-20 12:52:59

Added 2026-08-20 15:00:03

Legacy ID None

System

Full Name Naphthalenetetracarboxylic-dianhydride

Short Name NTCDA

PubChem CID 6678

Formula C14H4O6

Mass 268.2 u

Point Group D2h

Orientation yx

Further Reading

Aliases 1,4,5, 8-Naphthalenetetracarboxylic 1,8:4,5-dianhydride
1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5 dianhydride
1,4,5,8-Naphthalenetetracarboxylic 1,8:4,5-dianhydride
1,4,5,8-naphthalenetetracarboxylic-1,8:4,5-dianhydride
2,7-Dioxapyrene-1,3,6, 8-tetrone
[2]Benzopyrano[6,4-def][2]benzopyran-1,3,6,8-tetrone
[2]Benzopyrano[6,5,4-def][2]benzopyran-1,3,6,8-tetrone
Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetraone
Isochromeno[6,5,4-def]isochromene-1,3,6,8-tetrone
naphtho[1,8-cd:4,5-c'd']dipyran-1,3,6,8-tetrone

Further Reading Naphthalenetetracarboxylic-dianhydride

  1. Quantitative analysis of photoelectron angular distribution of single-domain organic monolayer film: NTCDA on GeS(001)

    S. Kera, S. Tanaka, H. Yamane, D. Yoshimura, K. Okudaira, K. Seki, and N. Ueno

    Chem. Phys. 325, 113 (2006)

    doi.org/10.1016/j.chemphys.2005.10.023

  2. Orbital Density Reconstruction for Molecules

    M. Dauth, T. Körzdörfer, S. Kümmel, J. Ziroff, M. Wiessner, A. Schöll, F. Reinert, M. Arita, and K. Shimada

    Phys. Rev. Lett. 107(19), 193002 (2011)

    doi.org/10.1103/physrevlett.107.193002

  3. Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100)

    M. Wießner, J. Kübert, V. Feyer, P. Puschnig, A. Schöll, and F. Reinert

    Phys. Rev. B 88, 075437 (2013)

    doi.org/10.1103/physrevb.88.075437

  4. Substrate-mediated band-dispersion of electronic states in adsorbed molecules

    M. Wießner, J. Ziroff, F. Forster, M. Arita, K. Shimada, P. Puschnig, A. Schöll, and F. Reinert

    Nature Communications 4, 1514 (2013)

    doi.org/10.1038/ncomms2522

  5. Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation

    M. Dauth, M. Wiessner, V. Feyer, A. Schöll, P. Puschnig, F. Reinert, and S. Kümmel

    New J. Phys. 16, 103005 (2014)

    doi.org/10.1088/1367-2630/16/10/103005

  6. First-Principles Photoemission Spectroscopy and Orbital Tomography in Molecules from Koopmans-Compliant Functionals

    N. L. Nguyen, G. Borghi, A. Ferretti, I. Dabo, and N. Marzari

    Phys. Rev. Lett. 114(16), 166405 (2015)

    doi.org/10.1103/physrevlett.114.166405

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
32 B3LYP 6-31G* NWChem 0.0 0.0 25
180 6-31G* NWChem -1.0 0.5 179
771 cc-pVTZ NWChem 0.0 0.0
988 cc-pVTZ Orca 0.0 0.0
1049 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
114 HSE06 6-31G* NWChem 0.0 0.0 112
73 PBE 6-31G* NWChem 0.0 0.0 70
604 PBE0 6-31G* NWChem 0.0 0.0 617
643 6-31G* NWChem 0.0 0.0 658

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM