The CCP1 Newsletter, March 2003

the newsletter of
collaborative
computational project 1

Daresbury computational chemistry codes workshop

Paul Sherwood, Martyn Guest, and Huub van Dam
Quantum Chemistry Group, CCLRC Daresbury Laboratory, Warrington WA4 4AD
p.sherwood@dl.ac.uk, m.f.guest@dl.ac.uk, and h.j.j.vandam@dl.ac.uk

Bill Smith
Molecular Simulation Group, CCLRC Daresbury Laboratory, Warrington WA4 4AD
w.smith@dl.ac.uk

A range of tutorial material has recently been developed as part of the 1^st Daresbury Computational Chemistry Codes Workshop held at the Laboratory from 26-28 November, 2001. Attended by a dozen delegates (limited by the availability of appropriate training facilities), the programme for the workshop that included both tutorial and practical sessions dedicated to GAMESS-UK, ChemShell, and DL_POLY is given below:

Monday 26th November

12.00pm Room open for registration.

Lunch will be available from the Laboratory Canteen.

1.00 pm GAMESS-UK, Basics, SCF, DFT, running the programme

3.00 pm Coffee

3.30 pm GAMESS-UK practical session

5.30 pm Finish

Tuesday 27th November

Breakfast will be served in the hostel

9.00am GAMESS-UK, Graphics, Advanced Options, CHARMM, Trouble-Shooting

10.30am Coffee

10.45am GAMESS-UK practical session

12.15pm Buffet Lunch

1.00pm ChemShell Lecture (part 1)

2.30pm Coffee

3.00pm DL_POLY Lecture

4.30pm DL_POLY and ChemShell Practicals

5.30pm Finish

Wednesday 28th November

Breakfast will be served in the hostel

9.00am ChemShell Lecture (Part 2)

10.00am Coffee

10.15am Practical session (all codes)

12.15pm Buffet Lunch

Material presented in the GAMESS-UK sessions included the following;

GAMESS-UK Session 1: Introduction and Program Basics

Introduction.
Overview of QM methods and GAMESS-UK functionality.
Basics 1. Specifying the Geometry and Basis Set.
Basics 2. SCF and DFT Calculations.
Basics 3. Geometry Optimisation.
Running GAMESS-UK; File usage, "rungamess", GAMESS-UK output and visualisation of results.
Information for the hands-on session.

The associated MS powerpoint Session1 presentation is available in both HTML (www.dl.ac.uk/CFS/tutorials/gamess-uk_1) and PDF format (http://www.dl.ac.uk/CFS/tutorials/gamess-uk_1/gamess-uk_1.pdf).

GAMESS-UK Session 2: More Advanced Options

Analysing the Wavefunction: properties, graphics and PDC.

DFT - additional options (coulomb fitting, quadrature selection).
Transition States.
ECPs and Valence Only calculations.
Post Hartree Fock calculations (MP2/MP3, MCSCF/CASSCF, Direct-CI, Conventional Selection-CI, CCSD and CCSD(T)).
Solvation (DRF).
Multiple RUNTYPE specification.
Other Analysis Codes (NBO and AIMPAC).
Trouble Shooting (linear dependence, SCF convergence, geometry optimisation and transition states).
Parallel Implementations.
Running with CHARMM.
Other Developments.

The associated MS powerpoint Session1 presentation is available in both HTML (http://www.dl.ac.uk/CFS/tutorials/gamess-uk_2) and PDF format (http://www.dl.ac.uk/CFS/tutorials/gamess-uk_2/gamess-uk_2.pdf).

Note that all examples from the hands-on sessions are now included in the GAMESS-UK code distribution (GAMESS-UK/examples/workshop).

ChemShell

The associated MS PowerPoint presentation is available in both HTML (http://www.dl.ac.uk/CFS/tutorials/chemshell_workshop) and PDF format (http://www.dl.ac.uk/CFS/tutorials/chemshell_workshop/chemshell_workshop.pdf).

The next DL computational chemistry codes workshop

In view of the perceived demand for training and taking into account the comments we received from the participants we have scheduled the next workshop to take place 4^th and 5^th April, 2003.

design by CCP1, March 2003