Tetrathiafulvalene (C6H4S4) - #883

B3LYP cc-pVTZ q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 0.021 eV
LUMO+2 Au 0 -0.094 eV
LUMO+1 B2g 0 -0.436 eV
LUMO ● Ag 0 -0.963 eV
HOMO ● B1u 2 -4.568 eV
HOMO-1 B3g 2 -6.476 eV
HOMO-2 Au 2 -7.578 eV
HOMO-3 B2g 2 -7.887 eV
HOMO-4 B1u 2 -8.477 eV
HOMO-5 B1g 2 -8.717 eV

Calculation

XC Functional B3LYP

Basis Set cc-pVTZ

Charge 0.0

Spin 0.0

Total Energy [eV] -49621.85

Code Orca 6.1.1

Author Peter Puschnig

Date 2025-11-21 09:33:24

Added 2026-08-17 08:10:01

Legacy ID None

System

Full Name Tetrathiafulvalene

Short Name TTF

Formula C6H4S4

Mass 204.3 u

Point Group D2h

Orientation yx

Further Reading

Further Reading Tetrathiafulvalene

  1. Adsorption geometry and electronic structure of a charge-transfer-complex: TTF-PYZ2 on Ag(110)

    P. Kretz, K. Waltar, Y. Geng, C. Metzger, M. Graus, A. Schöll, F. Reinert, S. Liu, S. Decurtins, M. Hengsberger, J. Osterwalder, and L. Castiglioni

    New J. Phys. (2020)

    doi.org/10.1088/1367-2630/abcace

Geometry

Substrate

Light

Energy Mode
Polarization
Handedness

Momentum Space

k-Path

Detector

Real Space

Spectrum

Broadening
Energy Axis
Peak Scaling

Units

Energy Unit

Atoms

Visibility

Orbital

Intensity Scale
Lobe Colours
Density

Scene

Hemisphere
ID XC Functional Basis Set Code Charge Spin Casida Legacy
277 B3LYP 6-31G* NWChem 0.0 0.0 278
759 cc-pVTZ NWChem 0.0 0.0
883 cc-pVTZ Orca 0.0 0.0
283 HSE06 6-31G* NWChem 0.0 0.0 284
280 PBE 6-31G* NWChem 0.0 0.0 281

Input File

Output File

Coefficients

Serving Binaries

ENERGY SPECTRUM