This is a draft workplan currently under consideration by a sub-group of the CCP1 working group.
For further details of the CCP1 programme see the first article in Annex 3.
^ Attendance at working group meetings, travel costs met from grant. The next CCP1 working group meeting is planned for June ‘99.
There were extensive discussions of the workplan and future direction of CCP1 during the past year with staff from Daresbury Laboratory visiting the participating groups to develop a longer-term workplan. The CCP1 workplan was agreed at a meeting of the Working Group on 24 March 2000 at the University of Birmingham.
Newsletter: Assist PDRA (Manchester) with preparation of newsletter; 2nd edition of on-line newsletter (scheduled for July ‘99). Newsletter printing and distribution costs met from grant.
The electronic newsletter is updated on a rolling basis. The newsletter is available at:
Web Material: Hosting CCP1 web pages, migration to database server, preparation of on-line tutorials.
The web pages have recently been extended to include conference listings and other relevant web resources. The pages are hosted at: www.cse.ckrc.ac.uk/Activity/CCP1
^ The events below are scheduled for the next 12 months. Costs not included in Agreement.
During the development of the workplan there was considerable interest in running workshops for the CCP1 academic codes. It was felt that it would be difficult to integrate commercial codes into these training workshops. Training in the use of the academic codes will be explored as part of a wider CCP training programme.
^ To date CCP1 has not organised such a programme.
During the development of its workplan CCP1 discussed the issue of a visitors' programme. It was concluded that the best mechanism for this community to interact with overseas researchers was through the biennial workshops as this enabled contact with the greatest number of UK based researchers.
Financial Management: Handled by the University of Manchester within the present renewal.
The GAMESS-UK Package
Ongoing technical support for the development of functionality within the GAMESS-UK package over the next two years:
Over the past year an update of the GAMESS-UK code (version 6.2.1) was released with the functionality detailed above. Work on improving the Coulomb fit and extension of the DFT module to treat excited states is ongoing. The ZORA implementation has focussed on improving the scalar relativistic effects, work on implementing the spin-orbit coupling has been rescheduled for later in 2000.
Further details about the developments can be found in the articles in Annex 3:
The GAMESS-UK Electronic Structure Code
Issues Implementing DFT Quadrature Grids
Interatomic Partitioning Schemes in DFT Quadrature Grids
Geometric Derivatives of Excited State Energies Within the Random Phase Approximation
And the article in Annex 10:
Applications Performance: Developments to the Fitted Coulomb Code.
Additional developments of the CRYSTAL package are described in the CCP3 workplan.
Transformation to localised orbitals: A new algorithm for generating highly localised orbitals from the crystalline Bloch states has been developed and implemented. The scheme uses a combination of Wannier and Boys localisation criteria. Tests on wide band gap oxides and a variety of semiconductors have shown that orbitals can be localised to first and second neighbours. These orbitals will be used for interpretation of bonding patterns and also underpin the development of correlation corrections for periodic calculations.
The calculation of the density functional exchange correlation potential has been implemented using an auxiliary basis set, which fits the potential to a root mean square accuracy of 10-5 au. The divide and conquer algorithm has been implemented over groups of atoms enabling systems with up to 1000 atoms to be modelled accurately.
Further details about the CRYSTAL package can be found in the article in Annex 5: Developments of the CRYSTAL Software.