Tetrathiafulvalene (C6H4S4) - #283

HSE06 6-31G* q = 0 2S+1 = 1

REAL SPACE

MOMENTUM SPACE (Ekin = 30 eV)

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ORBITALS

LUMO+3 B3g 0 0.053 eV
LUMO+2 Au 0 -0.097 eV
LUMO+1 B2g 0 -0.336 eV
LUMO ● Ag 0 -1.191 eV
HOMO ● B1u 2 -4.374 eV
HOMO-1 B3g 2 -6.290 eV
HOMO-2 Au 2 -7.467 eV
HOMO-3 B2g 2 -7.758 eV
HOMO-4 B1u 2 -8.279 eV
HOMO-5 B1g 2 -8.684 eV

Calculation

XC Functional HSE06

Basis Set 6-31G*

Charge 0.0

Spin 0.0

Total Energy [eV] -49607.04

Code NWChem 7.2.0

Author Peter Puschnig

Date 2026-07-22 09:29:38

Added 2026-07-23 15:45:18

Legacy ID 284

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