Quinacridone (C20H12N2O2) - excitons of #1744

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.159 3.323 eV
▸ S2 Bg 0.000 3.851 eV
▸ S3 Au 0.000 3.892 eV
▸ S4 Ag 0.000 4.187 eV
▸ S5 Bu 0.117 4.405 eV
▸ S6 Ag 0.000 4.737 eV
▸ S7 Bu 0.589 4.982 eV
▸ S8 Bu 2.287 5.219 eV
▸ S9 Ag 0.000 5.228 eV
▸ S10 Bu 0.084 5.397 eV
▸ S11 Bu 0.008 5.583 eV
▸ S12 Ag 0.000 5.639 eV
▸ S13 Au 0.001 5.814 eV
▸ S14 Ag 0.000 5.836 eV
▸ S15 Bu 0.043 5.930 eV
▸ S16 Bg 0.000 5.943 eV
▸ S17 Au 0.000 5.962 eV
▸ S18 Bg 0.000 5.971 eV
▸ S19 Bu 0.040 6.133 eV
▸ S20 Ag 0.000 6.188 eV
▸ S21 Au 0.000 6.434 eV
▸ S22 Bg 0.000 6.435 eV
▸ S23 Ag 0.000 6.503 eV
▸ S24 Bu 0.570 6.583 eV
▸ S25 Bu 0.081 6.692 eV
▸ S26 Ag 0.000 6.815 eV
▸ S27 Bu 0.243 6.855 eV
▸ S28 Ag 0.000 6.858 eV
▸ S29 Bg 0.000 6.973 eV
▸ S30 Au 0.000 6.983 eV
▸ S31 Bg 0.000 7.008 eV
▸ S32 Au 0.000 7.091 eV
▸ S33 Au 0.002 7.096 eV
▸ S34 Ag 0.000 7.120 eV
▸ S35 Ag 0.000 7.163 eV
▸ S36 Bu 0.200 7.175 eV
▸ S37 Bg 0.000 7.247 eV
▸ S38 Bg 0.000 7.270 eV
▸ S39 Bu 0.315 7.291 eV
▸ S40 Ag 0.000 7.319 eV
▸ S41 Bg 0.000 7.397 eV
▸ S42 Au 0.010 7.402 eV
▸ S43 Au 0.002 7.442 eV
▸ S44 Ag 0.000 7.462 eV
▸ S45 Bg 0.000 7.497 eV
▸ S46 Au 0.000 7.500 eV
▸ S47 Au 0.000 7.579 eV
▸ S48 Au 0.001 7.587 eV
▸ S49 Bu 0.035 7.590 eV
▸ S50 Ag 0.000 7.630 eV
▸ S51 Bg 0.000 7.724 eV
▸ S52 Bg 0.000 7.736 eV
▸ S53 Bu 0.001 7.746 eV
▸ S54 Ag 0.000 7.840 eV
▸ S55 Au 0.009 7.844 eV
▸ S56 Bg 0.000 7.965 eV
▸ S57 Bu 0.137 7.978 eV
▸ S58 Bu 0.056 8.022 eV
▸ S59 Au 0.001 8.045 eV
▸ S60 Bu 0.009 8.107 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -27998.64

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:39:38

Legacy ID None

System

Full Name Quinacridone

Short Name quinacridone

Formula C20H12N2O2

Mass 312.3 u

Point Group C2h

Orientation yx

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
35 B3LYP 6-31G* NWChem 0.0 0.0 28
183 6-31G* NWChem -1.0 0.5 182
825 cc-pVTZ NWChem 0.0 0.0
950 cc-pVTZ Orca 0.0 0.0
1744 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
117 HSE06 6-31G* NWChem 0.0 0.0 115
152 OT-RSH 6-31G* NWChem 0.0 0.0 150
76 PBE 6-31G* NWChem 0.0 0.0 73

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM