Real wavepacket code for ABC+D→AB+CDABC+D→AB+CD reactive scattering

We discuss a six-dimensional, time-dependent real wavepacket (RWP) code designed to obtain reaction probabilities for ABC(vIvI) + D → AB + CD four-atom reactions, where vIvI is a collective index for the initial quantum state of the triatomic molecule. The code provides exact results for total angular momentum J=0J=0, and invokes the helicity decoupling (or centrifugal sudden) approximation for J>0J>0. Our new RWP code has been extensively checked by considering the benchmark H + H2O → H2 + OH abstraction reaction.Program summaryProgram title: ABC + D RWP CodeCatalogue identifier: AECD_v1_0Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AECD_v1_0.htmlProgram obtainable from: CPC Program Library, Queen's University, Belfast, N. IrelandLicensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.htmlNo. of lines in distributed program, including test data, etc.: 808 025No. of bytes in distributed program, including test data, etc.: 4 840 859Distribution format: tar.gzProgramming language: Fortran 77Computer: Tested on Intel Xeon 2.8 GHz; AMD Opteron 244 1.8 GHz. Should run on any architecture providing a Fortran 77 compiler.Operating system: LinuxRAM: Problem dependentClassification: 16.8, 16.12Nature of problem: Determination of dynamic properties (reaction probabilities and cross sections) for ABC + D → AB + CD four-atom reactions.Solution method: Propagation of the real part of a wavepacket under the action of a modified Hamiltonian on a grid using several techniques such as dispersion fitted finite difference and potential optimized DVR.Restrictions: Use of the helicity decoupling or centrifugal sudden approximation, which neglects the Coriolis coupling terms.Running time: Hours to days, depending on the problem under study and computational resources. The test example takes between 15 and 30 hours depending on the environment used. The example is made up of several programs and can therefore be split into shorter time periods.