Ni-phthalocyanine (C32H16N8Ni) - excitons of #2341

CAM-B3LYP def2-TZVP 60 roots q = 0

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES Orbitals Excitons

▸ S1 B2 0.697 2.320 eV
▸ S2 B1 0.697 2.320 eV
▸ S3 A2 0.000 2.338 eV
▸ S4 B1 0.000 2.467 eV
▸ S5 B2 0.000 2.467 eV
▸ S6 A1 0.000 2.904 eV
▸ S7 A2 0.000 2.915 eV
▸ S8 A2 0.000 3.585 eV
▸ S9 A1 0.000 3.645 eV
▸ S10 A2 0.000 3.854 eV
▸ S11 B1 0.000 4.080 eV
▸ S12 B2 0.000 4.080 eV
▸ S13 A1 0.000 4.132 eV
▸ S14 B2 0.002 4.169 eV
▸ S15 B1 0.002 4.169 eV
▸ S16 A2 0.000 4.176 eV
▸ S17 A1 0.000 4.218 eV
▸ S18 B1 0.000 4.240 eV
▸ S19 B2 0.000 4.240 eV
▸ S20 A2 0.000 4.332 eV
▸ S21 B2 0.039 4.505 eV
▸ S22 B1 0.039 4.505 eV
▸ S23 A1 0.000 4.537 eV
▸ S24 B1 1.052 4.549 eV
▸ S25 B2 1.052 4.549 eV
▸ S26 A2 0.000 4.665 eV
▸ S27 A2 0.000 4.667 eV
▸ S28 B2 0.696 4.686 eV
▸ S29 B1 0.696 4.686 eV
▸ S30 A1 0.006 4.741 eV
▸ S31 A2 0.000 4.749 eV
▸ S32 A1 0.000 4.800 eV
▸ S33 A2 0.000 4.812 eV
▸ S34 B1 0.003 4.848 eV
▸ S35 B2 0.003 4.848 eV
▸ S36 A1 0.000 4.935 eV
▸ S37 A2 0.000 4.957 eV
▸ S38 A2 0.000 5.228 eV
▸ S39 A1 0.000 5.241 eV
▸ S40 B2 0.151 5.279 eV
▸ S41 B1 0.151 5.279 eV
▸ S42 A2 0.000 5.287 eV
▸ S43 A2 0.000 5.324 eV
▸ S44 A1 0.000 5.470 eV
▸ S45 B1 0.000 5.528 eV
▸ S46 B2 0.000 5.528 eV
▸ S47 A1 0.000 5.653 eV
▸ S48 A1 0.000 5.683 eV
▸ S49 B2 0.172 5.707 eV
▸ S50 B1 0.172 5.707 eV
▸ S51 A2 0.000 5.825 eV
▸ S52 B1 0.000 5.878 eV
▸ S53 B2 0.000 5.878 eV
▸ S54 B1 0.000 6.080 eV
▸ S55 B2 0.000 6.080 eV
▸ S56 A2 0.000 6.161 eV
▸ S57 A2 0.000 6.197 eV
▸ S58 B1 1.372 6.202 eV
▸ S59 B2 1.372 6.202 eV
▸ S60 B1 0.217 6.231 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -86400.81

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2026-09-11 12:13:48

Added 2026-09-15 11:11:46

Legacy ID None

System

Full Name Ni-phthalocyanine

Short Name NiPc

Formula C32H16N8Ni

Mass 571.2 u

Point Group D4h

Orientation xy

Further Reading

Further Reading Ni-phthalocyanine

  1. Surface-mediated spin locking and thermal unlocking in a two-dimensional molecular array

    I. Cojocariu, A. Windischbacher, D. Baranowski, M. Jugovac, R. C. de Campos Ferreira, J. Dolezal, M. Svec, J. M. Z. Serrano, M. Tormen, L. Schio, L. Floreano, J. Dreiser, P. Puschnig, V. Feyer, and C. M. Schneider

    Advanced Science, 2300223 (2023)

    doi.org/10.1002/advs.202300223

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
43 B3LYP 6-31G* NWChem 0.0 0.0 39
191 6-31G* NWChem -1.0 0.5 190
793 cc-pVTZ NWChem 0.0 0.0
923 cc-pVTZ Orca 0.0 0.0
2341 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
125 HSE06 6-31G* NWChem 0.0 0.0 123
84 PBE 6-31G* NWChem 0.0 0.0 81

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM