H2-porphine (C20H14N4) - excitons of #1052

CAM-B3LYP def2-TZVP 48 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 0.003 2.336 eV
▸ S2 B3u 0.003 2.539 eV
▸ S3 B2u 0.649 3.904 eV
▸ S4 B1g 0.000 3.953 eV
▸ S5 B3u 1.779 4.258 eV
▸ S6 Ag 0.000 4.433 eV
▸ S7 B3g 0.000 4.539 eV
▸ S8 Au 0.000 4.548 eV
▸ S9 B3u 0.500 4.554 eV
▸ S10 B2u 2.015 4.611 eV
▸ S11 B2g 0.000 4.707 eV
▸ S12 B1u 0.002 4.734 eV
▸ S13 B1g 0.000 4.839 eV
▸ S14 B1g 0.000 4.932 eV
▸ S15 Ag 0.000 4.948 eV
▸ S16 B3u 0.538 5.073 eV
▸ S17 B1g 0.000 5.325 eV
▸ S18 Ag 0.000 5.340 eV
▸ S19 B2u 0.319 5.379 eV
▸ S20 Ag 0.000 5.475 eV
▸ S21 Ag 0.000 6.063 eV
▸ S22 B1g 0.000 6.250 eV
▸ S23 B2u 0.385 6.532 eV
▸ S24 B1g 0.000 6.609 eV
▸ S25 Ag 0.000 6.613 eV
▸ S26 B1u 0.007 6.712 eV
▸ S27 Au 0.000 6.791 eV
▸ S28 B1g 0.000 6.832 eV
▸ S29 B3u 0.152 6.835 eV
▸ S30 B2u 0.228 6.902 eV
▸ S31 B3g 0.000 6.949 eV
▸ S32 B3u 0.003 6.979 eV
▸ S33 B2u 0.077 7.008 eV
▸ S34 B2g 0.000 7.016 eV
▸ S35 B3u 0.030 7.042 eV
▸ S36 B2g 0.000 7.045 eV
▸ S37 Au 0.000 7.063 eV
▸ S38 B3g 0.000 7.112 eV
▸ S39 B3g 0.000 7.127 eV
▸ S40 B2u 0.016 7.133 eV
▸ S41 B1u 0.000 7.183 eV
▸ S42 Au 0.000 7.194 eV
▸ S43 B1g 0.000 7.225 eV
▸ S44 B1u 0.001 7.264 eV
▸ S45 B2g 0.000 7.290 eV
▸ S46 B1u 0.000 7.300 eV
▸ S47 Au 0.000 7.303 eV
▸ S48 Au 0.000 7.461 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -26914.48

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-20 15:01:35

Legacy ID None

System

Full Name H2-porphine

Short Name H2porphin

Formula C20H14N4

Mass 310.4 u

Point Group D2h

Orientation yx

Further Reading

Further Reading H2-porphine

  1. 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

  2. Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films

    F. Presel, C. Kern, T. G. Boné, F. Schwarz, P. Puschnig, M. G. Ramsey, and M. Sterrer

    Phys. Chem. Chem. Phys. 24, 28540 (2022)

    doi.org/10.1039/d2cp04688a

  3. Photoemission orbital tomography for excitons in organic molecules

    C. S. Kern, A. Windischbacher, and P. Puschnig

    Phys. Rev. B 108(8), 085132 (2023)

    doi.org/10.1103/physrevb.108.085132

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
45 B3LYP 6-31G* NWChem 0.0 0.0 41
193 6-31G* NWChem -1.0 0.5 192
780 cc-pVTZ NWChem 0.0 0.0
910 cc-pVTZ Orca 0.0 0.0
1052 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
447 HF 6-31G* NWChem 0.0 0.0 457
127 HSE06 6-31G* NWChem 0.0 0.0 125
446 M06-2X 6-31G* NWChem 0.0 0.0 456
86 PBE 6-31G* NWChem 0.0 0.0 83
616 PBE0 6-31G* NWChem 0.0 0.0 629
655 6-31G* NWChem 0.0 0.0 670

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM