Tetracyanoethylene (C6N4) - excitons of #1625

CAM-B3LYP def2-TZVP 60 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

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EXCITONS / HOLES

▸ S1 B3u 0.595 5.030 eV
▸ S2 B3g 0.000 5.108 eV
▸ S3 Au 0.000 5.530 eV
▸ S4 B2g 0.000 5.599 eV
▸ S5 B1u 0.000 5.675 eV
▸ S6 B2u 0.173 6.080 eV
▸ S7 B1g 0.000 6.196 eV
▸ S8 B3g 0.000 6.527 eV
▸ S9 B1u 0.005 6.680 eV
▸ S10 Au 0.000 6.748 eV
▸ S11 B1u 0.026 6.810 eV
▸ S12 B2g 0.000 6.831 eV
▸ S13 Ag 0.000 6.946 eV
▸ S14 B2g 0.000 7.090 eV
▸ S15 B3g 0.000 7.450 eV
▸ S16 Au 0.000 7.889 eV
▸ S17 B2u 0.011 7.977 eV
▸ S18 B1g 0.000 8.474 eV
▸ S19 B3u 0.329 8.706 eV
▸ S20 Ag 0.000 8.798 eV
▸ S21 B1u 0.023 8.825 eV
▸ S22 B3g 0.000 8.858 eV
▸ S23 B2g 0.000 9.006 eV
▸ S24 B3u 0.018 9.205 eV
▸ S25 B1u 0.000 9.243 eV
▸ S26 B2g 0.000 9.245 eV
▸ S27 B1g 0.000 9.261 eV
▸ S28 B2u 0.001 9.293 eV
▸ S29 Ag 0.000 9.378 eV
▸ S30 B3u 0.049 9.406 eV
▸ S31 Au 0.000 9.491 eV
▸ S32 B1u 0.000 9.566 eV
▸ S33 B3g 0.000 9.569 eV
▸ S34 B1g 0.000 9.644 eV
▸ S35 B2u 0.025 9.774 eV
▸ S36 B3g 0.000 9.841 eV
▸ S37 Au 0.000 9.851 eV
▸ S38 B3u 0.111 10.057 eV
▸ S39 B2u 0.830 10.105 eV
▸ S40 B2g 0.000 10.110 eV
▸ S41 B1g 0.000 10.223 eV
▸ S42 Ag 0.000 10.234 eV
▸ S43 B3u 0.036 10.301 eV
▸ S44 B3g 0.000 10.329 eV
▸ S45 Au 0.000 10.459 eV
▸ S46 Ag 0.000 10.561 eV
▸ S47 B1g 0.000 10.571 eV
▸ S48 B2g 0.000 10.580 eV
▸ S49 Ag 0.000 10.610 eV
▸ S50 B3g 0.000 10.628 eV
▸ S51 B2g 0.000 10.658 eV
▸ S52 B1u 0.084 10.698 eV
▸ S53 B1g 0.000 10.725 eV
▸ S54 Au 0.000 10.766 eV
▸ S55 B2u 0.332 10.778 eV
▸ S56 B3g 0.000 10.785 eV
▸ S57 B2u 0.454 10.814 eV
▸ S58 B1g 0.000 10.818 eV
▸ S59 B1u 0.002 10.868 eV
▸ S60 B3u 0.044 10.943 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -12165.31

Code Orca 6.1.1

Author Dominik Brandstetter

Date 2025-11-21 09:33:24

Added 2026-09-10 21:08:55

Legacy ID None

System

Full Name Tetracyanoethylene

Short Name TCNE

Formula C6N4

Mass 128.1 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
449 B3LYP 6-31G* NWChem 0.0 0.0 460
991 cc-pVTZ Orca 0.0 0.0
1625 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
620 PBE0 6-31G* NWChem 0.0 0.0 633
659 6-31G* NWChem 0.0 0.0 674

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM