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