Indigo (C16H10N2O2) - excitons of #1696

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 Bu 0.463 2.827 eV
▸ S2 Bg 0.000 3.308 eV
▸ S3 Ag 0.000 3.390 eV
▸ S4 Au 0.000 3.779 eV
▸ S5 Ag 0.000 4.282 eV
▸ S6 Bu 0.655 4.647 eV
▸ S7 Bu 0.320 4.818 eV
▸ S8 Ag 0.000 4.962 eV
▸ S9 Bu 0.598 5.341 eV
▸ S10 Bu 0.034 5.581 eV
▸ S11 Ag 0.000 5.807 eV
▸ S12 Au 0.000 6.040 eV
▸ S13 Ag 0.000 6.199 eV
▸ S14 Bu 0.385 6.278 eV
▸ S15 Au 0.003 6.297 eV
▸ S16 Bg 0.000 6.443 eV
▸ S17 Bg 0.000 6.547 eV
▸ S18 Ag 0.000 6.649 eV
▸ S19 Bu 0.110 6.660 eV
▸ S20 Bg 0.000 6.891 eV
▸ S21 Au 0.000 6.904 eV
▸ S22 Ag 0.000 6.948 eV
▸ S23 Au 0.007 6.952 eV
▸ S24 Bu 0.053 6.980 eV
▸ S25 Bg 0.000 7.078 eV
▸ S26 Ag 0.000 7.085 eV
▸ S27 Bg 0.000 7.177 eV
▸ S28 Ag 0.000 7.216 eV
▸ S29 Bu 0.612 7.283 eV
▸ S30 Au 0.000 7.284 eV
▸ S31 Au 0.000 7.333 eV
▸ S32 Bg 0.000 7.390 eV
▸ S33 Bg 0.000 7.429 eV
▸ S34 Ag 0.000 7.466 eV
▸ S35 Bu 0.349 7.549 eV
▸ S36 Au 0.000 7.560 eV
▸ S37 Bg 0.000 7.710 eV
▸ S38 Bg 0.000 7.782 eV
▸ S39 Ag 0.000 7.825 eV
▸ S40 Bu 0.166 7.965 eV
▸ S41 Bg 0.000 7.969 eV
▸ S42 Au 0.001 7.981 eV
▸ S43 Au 0.014 8.007 eV
▸ S44 Au 0.010 8.022 eV
▸ S45 Ag 0.000 8.104 eV
▸ S46 Bu 0.209 8.132 eV
▸ S47 Ag 0.000 8.171 eV
▸ S48 Ag 0.000 8.242 eV
▸ S49 Bu 0.386 8.245 eV
▸ S50 Au 0.003 8.250 eV
▸ S51 Bg 0.000 8.262 eV
▸ S52 Bg 0.000 8.276 eV
▸ S53 Bu 0.466 8.311 eV
▸ S54 Au 0.001 8.328 eV
▸ S55 Bg 0.000 8.368 eV
▸ S56 Au 0.009 8.387 eV
▸ S57 Bg 0.000 8.390 eV
▸ S58 Au 0.000 8.413 eV
▸ S59 Bu 0.256 8.414 eV
▸ S60 Bg 0.000 8.472 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -23817.39

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:27:25

Legacy ID None

System

Full Name Indigo

Short Name indigo

Formula C16H10N2O2

Mass 262.3 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
202 B3LYP 6-31G* NWChem 0.0 0.0 202
826 cc-pVTZ NWChem 0.0 0.0
951 cc-pVTZ Orca 0.0 0.0
1696 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
204 HSE06 6-31G* NWChem 0.0 0.0 204
203 PBE 6-31G* NWChem 0.0 0.0 203

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM