P. Macchi Department of Chemistry and Biochemistry , University of Bern , Switzerland
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Transcript of P. Macchi Department of Chemistry and Biochemistry , University of Bern , Switzerland
ab initio quantum chemistry and semi- empirical description of solid state phases under high pressure:
chemical applications
P. MacchiDepartment of Chemistry and Biochemistry,
University of Bern, Switzerland
• Predicting geometries (molecular and supramolecular) at extreme conditions
• Predicting transformations (phase transitions, proton migration, conformational changes, etc.)
• Rationalizing structure/property relationship
What could we expect from theoretical approaches?
Content of the workshop
• How to project an ab initio molecular orbital calculation in the solid state
• Preparing input files for the program CRYSTAL06http://www.crystal.unito.it/
• Analyzing results of the calculations• Test files on solid state forms of NH3
Analysis of geometries and frequency calculations