Paratec Utilities

• Instpot a script to install pseudopotential and other date files into the current working directory in the correct format for the machine. Currently configured for the TCM machines and the computers at the cambridge hpcf.
• Go a script to submit paratec jobs to Babbage (Hittachi SR2201 at the cambridge hpcf.
• MoleculesA set of files to run jobs on workstations or Hodgkin (SGI Origin 2000 at Cambridge hpcf) (from Chris Pickard)
• A copy of the paratec documentation Comments and corrections to me please! A dvi version is here
• Some error messages generated by paratec and their causes. Please let me have details of any others you may generate!
• Comparison of diagonalisation methods in the direct minimisation routine methane, ethene and rutile (note vs itteration. vs time is similar, but harder to measure)