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Basis set optimization script that works with Pcrystal09
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chrr/Pcrystal09_bsopt
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Prerequisites ============= - Python 2.6.5 or later (3.x untested) - Minuit2 (http://seal.web.cern.ch/seal/snapshot/work-packages/mathlibs/minuit/) - pyminuit (http://code.google.com/p/pyminuit/) - CRYSTAL code (http://www.crystalsolutions.eu/) note: you can adjust the script to work with other quantum chemistry program packages as well by deriving a new optimizer from base class BSOptimizer Usage ===== - Adjust variables at the top of Pcrystal09_bsopt.py: crystalExe, crystalVersion, mpi, copyCmd, grepCmd. - You need a crystal input that optimally only comes with modest computational demands. In order to turn this input into a template file, designate variables to be optimized with the notation ${...} (see e.g. scf3_bsopt.template). Exponents should start with the letter 'a' (this is important for constraints to work properly), coefficients with the letter 'd', the remaining letters and numbers are arbitrary. - You will need to supply a fort.20 file from a previous single point calculation. (Use the '-i' command line option for Pcrystal09_bsopt.py to remove the variable tags from the template.) - Run Pcrystal_bsopt.py by specifying the template file (-t option) and the guess (-g option). Hints ===== - Use simple systems that ideally can be calculated using conventional SCF settings (i.e. omit SCFDIR keyword). - Use as few k points as possible. - Try to optimize a subset of variables first, e.g. start with contraction coefficients only.
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