Pyrene (C16H10) - excitons of #1741

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B2u 0.001 4.085 eV
▸ S2 B3u 0.351 4.246 eV
▸ S3 B1g 0.000 4.835 eV
▸ S4 B1g 0.000 5.223 eV
▸ S5 B2u 0.512 5.402 eV
▸ S6 Ag 0.000 5.637 eV
▸ S7 Ag 0.000 5.895 eV
▸ S8 B3u 1.410 6.028 eV
▸ S9 B1g 0.000 6.051 eV
▸ S10 Ag 0.000 6.288 eV
▸ S11 B1u 0.000 6.639 eV
▸ S12 Ag 0.000 6.689 eV
▸ S13 B3g 0.000 6.805 eV
▸ S14 B2u 0.001 6.876 eV
▸ S15 Au 0.000 6.877 eV
▸ S16 B1g 0.000 6.987 eV
▸ S17 B1u 0.000 7.084 eV
▸ S18 Au 0.000 7.104 eV
▸ S19 B3u 1.632 7.212 eV
▸ S20 B1g 0.000 7.300 eV
▸ S21 Au 0.000 7.364 eV
▸ S22 B3g 0.000 7.620 eV
▸ S23 B1u 0.001 7.625 eV
▸ S24 B2g 0.000 7.658 eV
▸ S25 B3g 0.000 7.675 eV
▸ S26 B1g 0.000 7.723 eV
▸ S27 B2u 1.574 7.802 eV
▸ S28 B2g 0.000 7.819 eV
▸ S29 B2g 0.000 7.825 eV
▸ S30 B3u 0.013 7.845 eV
▸ S31 B1u 0.011 7.885 eV
▸ S32 B3g 0.000 7.937 eV
▸ S33 Ag 0.000 7.951 eV
▸ S34 Au 0.000 8.074 eV
▸ S35 B2g 0.000 8.074 eV
▸ S36 B3g 0.000 8.086 eV
▸ S37 B3u 0.010 8.114 eV
▸ S38 B3u 0.148 8.245 eV
▸ S39 Ag 0.000 8.269 eV
▸ S40 Au 0.000 8.276 eV
▸ S41 B1u 0.016 8.294 eV
▸ S42 B2u 0.041 8.450 eV
▸ S43 B3g 0.000 8.510 eV
▸ S44 B2g 0.000 8.542 eV
▸ S45 B3u 0.140 8.562 eV
▸ S46 B2g 0.000 8.571 eV
▸ S47 B1u 0.006 8.593 eV
▸ S48 Au 0.000 8.702 eV
▸ S49 B3g 0.000 8.743 eV
▸ S50 B1u 0.001 8.827 eV
▸ S51 B2u 0.018 8.830 eV
▸ S52 B3g 0.000 8.836 eV
▸ S53 B2g 0.000 8.872 eV
▸ S54 B3g 0.000 8.884 eV
▸ S55 B2g 0.000 8.891 eV
▸ S56 B2u 0.185 8.950 eV
▸ S57 B2g 0.000 8.976 eV
▸ S58 B1u 0.005 8.997 eV
▸ S59 B3u 0.057 8.997 eV
▸ S60 B3g 0.000 9.008 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -16743.09

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:39:06

Legacy ID None

System

Full Name Pyrene

Short Name pyrene

Formula C16H10

Mass 202.3 u

Point Group D2h

Orientation xy

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
559 B3LYP 6-31G* NWChem 0.0 0.0 570
761 cc-pVTZ NWChem 0.0 0.0
986 cc-pVTZ Orca 0.0 0.0
1741 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
612 PBE0 6-31G* NWChem 0.0 0.0 625
651 6-31G* NWChem 0.0 0.0 666

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM