|MCTDH Benchmarks; Zundel Cation (H5O2+)|
Benchmark calculations and data related to the H5O2+ MCTDH calculations
Angew. Chem. Int. Ed. 46 (2007), 6918.
J.Chem.Phys. 127 (2007), 184302.
J.Chem.Phys. 127 (2007), 184303.
Phys. Chem. Chem. Phys. 10 (2008), 4692.
Angew. Chem. Int. Ed. 48 (2009), 352.
J.Chem.Phys. 130 (2009), 234305.
J.Chem.Phys. 131 (2009), 034308.
Examples of propagation runs for each of the isotopic substitutions described in Angewandte_II and JCP_IV.
Subdirectory RUNS_H_H4 contains an initial dipole-operated wavefunction (restart file), so that the propagation can be run again.
An example of a relaxation run is also included.
Spectra in table format, indicating the publication where they appear.
Some of the files contain a head with the options used to generate them with autospec.
Kinetic energy operators:
- All vectors are Jacobi vectors (Angew_I, JCP_I and JCP_II)
- R vector is a valence vector and the z->z' transformation detailed in the appendix of JCP_III is used (Angew_II, PCCP, JCP_III and JCP_IV)
Binary natpot files of the cluster expansion used in Angew_II, PCCP, JCP_III and JCP_IV. These are necessary if one wants to run new calculations on the Zundel cation.
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