Terrylene-tetracarboxylic-dianhydride (C34H12O6) - excitons of #1058

CAM-B3LYP def2-TZVP 80 roots Orbitals Excitons

TRANSITIONS

MOMENTUM SPACE (Ekin = 30 eV)

—
—

EXCITONS / HOLES

▸ S1 B2u 1.724 2.377 eV
▸ S2 Ag 0.000 3.575 eV
▸ S3 B1g 0.000 3.581 eV
▸ S4 B3u 0.000 3.679 eV
▸ S5 Ag 0.000 3.719 eV
▸ S6 B1g 0.000 3.748 eV
▸ S7 B1g 0.000 4.035 eV
▸ S8 B3u 0.093 4.078 eV
▸ S9 B3u 0.000 4.224 eV
▸ S10 B1u 0.000 4.338 eV
▸ S11 B3g 0.000 4.339 eV
▸ S12 B2u 0.086 4.660 eV
▸ S13 B3u 0.066 4.673 eV
▸ S14 B2g 0.000 4.767 eV
▸ S15 B2u 0.024 4.771 eV
▸ S16 Au 0.000 4.772 eV
▸ S17 B1g 0.000 4.913 eV
▸ S18 B3u 0.050 5.062 eV
▸ S19 B2u 0.000 5.278 eV
▸ S20 B3u 0.088 5.404 eV
▸ S21 Ag 0.000 5.450 eV
▸ S22 B3u 0.101 5.487 eV
▸ S23 B3g 0.000 5.555 eV
▸ S24 B1g 0.000 5.569 eV
▸ S25 B2u 0.603 5.676 eV
▸ S26 B2g 0.000 5.719 eV
▸ S27 B1g 0.000 5.729 eV
▸ S28 B2u 1.139 5.761 eV
▸ S29 Ag 0.000 5.790 eV
▸ S30 B1g 0.000 5.797 eV
▸ S31 B3u 0.177 5.823 eV
▸ S32 B3u 0.225 5.853 eV
▸ S33 B1g 0.000 5.884 eV
▸ S34 Au 0.000 5.908 eV
▸ S35 Ag 0.000 5.948 eV
▸ S36 B3u 0.046 5.999 eV
▸ S37 B1g 0.000 6.032 eV
▸ S38 B1u 0.000 6.044 eV
▸ S39 B3g 0.000 6.048 eV
▸ S40 B1u 0.000 6.062 eV
▸ S41 Ag 0.000 6.167 eV
▸ S42 B2g 0.000 6.218 eV
▸ S43 Ag 0.000 6.278 eV
▸ S44 B1g 0.000 6.325 eV
▸ S45 B2u 2.691 6.361 eV
▸ S46 Ag 0.000 6.401 eV
▸ S47 B3u 0.615 6.415 eV
▸ S48 B2u 0.061 6.474 eV
▸ S49 B1g 0.000 6.488 eV
▸ S50 Ag 0.000 6.525 eV
▸ S51 Au 0.000 6.610 eV
▸ S52 Ag 0.000 6.615 eV
▸ S53 B2u 0.000 6.627 eV
▸ S54 B3g 0.000 6.638 eV
▸ S55 Au 0.000 6.659 eV
▸ S56 B1u 0.000 6.743 eV
▸ S57 B3g 0.000 6.757 eV
▸ S58 B3g 0.000 6.780 eV
▸ S59 B2u 0.046 6.781 eV
▸ S60 B3u 0.244 6.789 eV
▸ S61 B2g 0.000 6.796 eV
▸ S62 B1g 0.000 6.799 eV
▸ S63 Au 0.000 6.815 eV
▸ S64 B1g 0.000 6.849 eV
▸ S65 B2g 0.000 6.903 eV
▸ S66 Ag 0.000 6.947 eV
▸ S67 Au 0.000 7.007 eV
▸ S68 B1g 0.000 7.029 eV
▸ S69 B2u 0.077 7.030 eV
▸ S70 Ag 0.000 7.032 eV
▸ S71 B3u 0.377 7.045 eV
▸ S72 B2g 0.000 7.066 eV
▸ S73 Au 0.000 7.094 eV
▸ S74 B2g 0.000 7.098 eV
▸ S75 B3u 0.005 7.136 eV
▸ S76 Ag 0.000 7.162 eV
▸ S77 B1g 0.000 7.166 eV
▸ S78 B2u 0.314 7.186 eV
▸ S79 Ag 0.000 7.241 eV
▸ S80 B1g 0.000 7.248 eV

Calculation

XC Functional CAM-B3LYP

Basis Set def2-TZVP

Charge 0.0

Spin 0.0

Total Energy [eV] -47724.89

Code Orca 6.1.0

Author Peter Puschnig

Date 2025-06-10 16:02:51

Added 2026-08-21 07:42:59

Legacy ID None

System

Full Name Terrylene-tetracarboxylic-dianhydride

Short Name TTCDA

Formula C34H12O6

Mass 516.5 u

Point Group D2h

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
276 B3LYP 6-31G* NWChem 0.0 0.0 277
773 cc-pVTZ NWChem 0.0 0.0
898 cc-pVTZ Orca 0.0 0.0
1058 CAM-B3LYP def2-TZVP Orca 0.0 0.0 ✓
282 HSE06 6-31G* NWChem 0.0 0.0 283
279 PBE 6-31G* NWChem 0.0 0.0 280

Input File

Output File

Coefficients

Serving Binaries

Transition Matrix

ABSORPTION SPECTRUM