Description of files:
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water_monomer.xyz
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This contains 1000 water monomer structures in extended-xyz format, with the energy (potential), dipole moment (mu), polarizability (alpha) and first hyperpolarizability (beta) tensors given. All of these tensors were calculated using Dalton 2016 at the CCSD level with d-aug-cc-pVTZ basis set.
water_dimer.xyz
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This contains 1000 water dimer structures in extended-xyz format, with the energy (potential), dipole moment (mu), polarizability (alpha) and first hyperpolarizability (beta) tensors given. All of these tensors were calculated using Dalton 2016 at the CCSD level with d-aug-cc-pVTZ basis set.
zundel.xyz
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This contains 1000 Zundel cation structures in extended-xyz format, with the energy (potential), dipole moment (mu), polarizability (alpha) and first hyperpolarizability (beta) tensors given. All of these tensors were calculated using Dalton 2016 at the CCSD level with d-aug-cc-pVTZ basis set.
water_bulk.xyz
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This contains 1000 bulk water structures in extended-xyz format, with the dipole moment (mu), polarizability (alpha) and dielectric (epsilon) tensors given. All of these tensors were calculated using Quantum Espresso v6.beta with the PBE functional, SSSP pseudopotentials and a plane-wave cutoff of 55 Ry.