Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000 icon

Report on Computational Science and Engineering Support Activities at Daresbury Laboratory 1999/2000

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CCP1 - Electronic Structure of Molecules

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.

Administrative Support

^ Working Group Meetings: 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:

^ Conferences/ Workshops: The events below are scheduled for the next 12 months. Costs not included in Agreement.

  • CCP1 Quantum Chemistry Workshop: targeting new PhD students and experimentalists to introduce them to the capabilities of ab initio codes and provide hands-on experience. Ideally the workshop would include codes like GAMESS-UK, Gaussian, CADPAC, MOLPRO etc. and would be organised jointly with all code owners (October ‘99).

  • Cerius-2 User Interface Building Workshop: A workshop (perhaps held jointly with MSI) on the construction of interfaces to QM, MM and QM/MM codes within the Cerius-2 SDK (now available free of charge). The workshop could include remote hosting of codes on the CSAR service in collaboration with CSAR staff (February ’00).

  • CRYSTAL Workshop: The first in a series of annual workshops is planned for late '99 / early ‘00. At these workshops the use of the CRYSTAL code will be described and hands-on experience provided for new users of the code.

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.

^ Visitors’ 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.


Applications Development and Support

The GAMESS-UK Package

Ongoing technical support for the development of functionality within the GAMESS-UK package over the next two years:

  • Extension of the CCP1 DFT module to improve/optimise the present Coulomb fit code and to extend for use in QM/MM schemes (July '99). Implementation of multipole expansion and fast coulomb techniques (in collaboration with PNNL, June '00).

  • Extension of the CCP1 DFT module to treat excited states (in collaboration with CCP1 working group members, October '00).

  • Extension of the ZORA relativistic corrections to treat spin-orbit coupling (in collaboration with van Lenthe, Utrecht, August '99).

  • Extension of the RPA module to compute gradients for excited states (in collaboration with Bonacic-Koutecky, Berlin, December '99).

  • Replacement of the table MRDCI module by the new table-direct MRDCI code (Collaboration with Peyerimhoff, Bonn, June '99).

  • Extension of the Direct-CI module to provide multi-reference perturbation theory (Collaboration with van Lenthe, Utrecht, May'99).

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.


  • Development and implementation of a combined Wannier/Boys localisation scheme for crystalline orbitals’ enabling accurate treatments of correlation using the independent electron pair and coupled electron pair approximations and enabling the accurate calculation of the linear response to perturbations.




April ‘99


August ‘99

Validation and Documentation

October ‘99

Release in CRYSTAL 2000

August ‘00

  • Density functional theory - improvements in accuracy and efficiency



Design of divide and conquer algorithm

October ‘99


March ‘00

Validation and documentation

July ‘00

Release in CRYSTAL 2000

August ‘00

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.

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