Since growing up applied quantum chemistry our laboratory tried to combine
routine/high resolution X-ray diffraction studies with ab initio
calculations as for single molecule and for crystal simulation.
Single molecule calculations:
- Geometry prediction and comparison to crystal ones
- Frequency calculations (IR/Raman) and conformation path prediction
- Electron density analysis on the basis of Bader's theory "Atoms in
molecules"
Crystal state simulation:
- Global minima geometry analysis and comparison to crystal ones
- Molecular mechanics simulation of solid state and further analysis using
CPMD method
- Electron density analysis for calculated/simulated crystal state on the
basis of Bader's theory "Atoms in molecules"
- Predicting Muller indexes and reflection intensities for known geometry
and symmetry data of known crystals
Equipment:
- Personal workstations: Windows XP/2000 based PC
- Common group high-end workstations: Gentoo GNU/Linux based x86 and x86_64
PCs
Software:
- Gaussian 94
- GAMESS and PC-GAMESS
- NWChem
- Priroda (program for DFT calculation by D. Laikov)
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- CPMD
- WIEN2k
- VASP
- Tinker
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- Morphy 98
- Xaim
- Aim2000