MCTDH Benchmarks


This directory contains the data (ASCII files only) of some MCTDH benchmark calculations.

Zundel cation (H5O2+)

h2h2.tgz
F. Otto, F. Gatti, O. A. N. Panda, and H.-D. Meyer
Rotational energy transfer in para-H2 -- para-H2 and para-H2 -- ortho-H2 collisions. Some vibrational energy transfers are also considered.
J.Chem.Phys. 123 (2005), 174311.
J.Chem.Phys. 127 (2007), 114310.
J.Chem.Phys. 128 (2008), 064305.
J.Chem.Phys. 131 (2009), 049901.

ohmbath.tgz
M. Nest and H.-D. Meyer
Benchmark calculations on a Morse oscillator coupled to a discretized ohmic bath consisting of 20 ... 60 oscillators.
J.Chem.Phys. 119 (2003), 24.

henon-heiles.tgz
M. Nest and H.-D. Meyer
Benchmark calculations on high-dimensional Henon-Heiles potentials with the multi-configuration time dependent Hartree (MCTDH) method.
J.Chem.Phys. 117 (2002), 10499.

pyr24+.tgz
A. Raab, G. Worth, H.-D. Meyer, and L.S. Cederbaum.
Molecular dynamics of pyrazine after excitation to the S2 electronic state using a realistic 24-mode model hamiltonian.
J.Chem.Phys. 110 (1999), 936
The original calculation got lost. The propagation was redone, but for 120.5 fs only.

pyr24.tgz
G. Worth, H.-D. Meyer, and L.S. Cederbaum.
Relaxation of a system with a conical intersection coupled to a bath: A Benchmark 24-dimensional wave packet study treating the environment explicitly.
J.Chem.Phys. 109 (1998), 3518


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