Libraries and Databases

In order to preserve its research results for future generations CCP6 maintains a program library. Codes are generally free to the UK academic community, but may be subject to certain restrictions on use. Please check the individual WWW pages. Some codes are published in Computer Physics Communications and we abide by their copyright restrictions.

We have started to collect Potential Energy Surfaces. We hope this database will continue to grow. If you wish to contribute to this please e-mail the CCP6 Secretary.

 

Program library

CCP6 maintains a library of programs for performing calculations in all of its relevant areas. The programs are obtained from the authors, sometimes modified to run efficiently on the supercomputers currently available, and made generally available free of charge to the UK scientific community. Where possible, full documentation is also made available.

Programs contributed by CCP6 members and collaborators.

• ABCD - A quantum reactive scattering code for AB + CD <--> ABC + D reactions (M.T. Cvitas and S. C. Althorpe).
• Heidelberg MCTDH - Code for multi-dimensional time-dependent wavepacket calculations. Please contact G. A. Worth for further details.
• WAVR4 - A variational program for the calculation of the rovibrational energies and wavefunctions of tetraatomic molecules exhibiting wide-amplitude motions. Please contact M. M.Law or I. N.Kozin for further details.
• RVIB4 - A variational program for the evaluation of rovibrational levels of tetraatomic molecules (S Carter and N C Handy); to obtain a copy of the code please contact M. M.Law.
• ABC - Quantum reactive scattering of A+BC systems (D. Manolopoulos). This program has been published in Computer Physics Communications 133, 128–135 (2000). Please download it from the CPC Program Library, specifying Catalogue Id. ADMX.
• MULTIMODE program - Vibrational Self Consistent Field (VSCF) and several types of CI calculations for the ro-vibrational energies and wavefunctions of polyatomic molecules, transition states, clusters, etc. (Stuart Carter and Joel Bowman)
• MOLSCAT (J. M. Hutson and S Green)
  Also check the parallel version of MOLSCAT - PMP Molscat made by George C. McBane.
• BOUND version 5 (J. M. Hutson)
• DVR3D, DVR1D, TRIATOM (J. Tennyson)
• EIKONXS - General classical-trajectory charge transfer code (R. J. Allan).
• QUANTXS - Fully quantal log-derivative charge-transfer code (R. J. Allan).
• SEMICLXS - Several semiclassical two-state approximations for curve-crossing problems (R. J. Allan).
• The Fourier Grid Hamiltonian method - The simplest way ever for solving the Schrodinger equation for bound states (G. G. Balint-Kurti).
• Time-Dependent Quantum Dynamics (wave packet) code for diatomic photodissociation (G. G. Balint-Kurti)
• I-NoLLS - The I-NoLLS least-squares fitting program (M. M. Law and J. M. Hutson).

 

Potential Energy Surfaces

CCP6 no longer maintains a library of potential energy surfaces. You can, however, look for what you want in one of the other PES libraries on the web:

Jonathan Tennyson's potential energy surface library

John Zhang's PESlib Site

David Cappelletti's PES collection

POTLIB-online