Adding alkyne stretch mode to SolEFP FRAG database

[globulion]

Compute SolEFP parameters for HO-CH2-CCH molecule (propargyl alcohol) with parameterization of C[tripple]C stretch mode.

SolEFP parameters

• Optimization of PA (HF/6-311++G** 6D, VeryTight)
• XYZ structure file of optimized PA
• Anharmonic analysis of PA
• Input files for g09 and GAMESS finite differentiations
• EFP file of PA
• Bug-fix of gen_camm utility: will be added soon (and later rename to slv_gen-camm)
• CAMM calculations for finite-difference displaced structures
• FRG file of PA in two conformations: anti and gauche

Validation of SolEFP model of propyne alkyne stretch

• Model propyne-solvent complexes, their optimization and vibrational analysis
• SolEFP calculation of the frequency shifts on model systems (without dispersion)
• SolEDS calculations of the frequency shifts on model systems
• Is SolEFP reproducing SolEDS values reasonably well?

MD simulations

• MD of PA in several chosen solvents (water, DMSO)
• SolEFP calculation of vibrational frequencies
• Simulation of spectral lineshapes