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Competition between the Heavy Atom Effect and Vibronic Coupling in Donor-Bridge-Acceptor Organometallics

dataset
posted on 10.02.2020, 15:43 by Julien Eng, Stuart Thompson, Heather Goodwin, Dan Credgington, Thomas Penfold
This dataset contains the following calculation outputs.

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Geometry optimisation outputs:..................OPTIMISATION_M-Cz_State_Conformer.out
Electronic structure calculation:...............ELECTRONIC_STRUCTURE_M-Cz_State_Conformer.out
Scan along Phi starting from the S1 geometry:...TORSION_SCAN_M-Cz_sp-#.out | Note: if singlet and triplet calculations were performed in different files, both are provided.
Scan along M-B starting from the S1 geometry:...STRETCH_SCAN_M-Cz_sp-#.out | Note: "m" replaces a minus sign.
Scan along Phi starting from the GS geometry:...TORSION_SCAN_GS_M-Cz_sp-#.out
Quantum dynamics operator and input files:......DYNAMICS_M-Cz-#.inp / .op
Spin-Orbit Coupling calculations (SOC):.........SOC_M-Cz.out
Adiabatic-to-diabatic rotation matrix:..........SOC_M-Cz.rotation-matrix.dat

For Dynamics, the number corresponds to the following:
Ag-Cz:
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I:......Dynamics with the full Hamiltonian
II:.....Dynamics without 3LE(CAAC)
III:....Dynamics without 3LE(Cz)
IV:.....Dynamics without 3LE(CAAC) nor 3LE(Cz)

Cu-Cz
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I:......Dynamics with the full Hamiltonian
II:.....Dynamics without 3CT
III:....Dynamics without 3LE(Cz)
IV:.....Dynamics without 3LE(CAAC)
V:......Dynamics without 1LE(CAAC)
VI:.....Dynamics without 3LE(Cz) nor 1LE(CAAC)
VII:....Dynamics without 3LE(CAAC), 3LE(Cz) nor 1LE(CAAC)

Funding

EPSRC EP/N028511/1

EPSRC EP/R021503/1

EPSRC EP/P012388/1

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