Solid state simulations of acrylic acid at 125 K

acrylic_acid_MD.tar.bz2Molecular Dynamics trajectories of crystalline acrylic acid at 125 K, computed with MiCMoS.The archive contains two directories: Berendsen and Parrinello-Rahman,depending on the barostat that was employed to define the NpT ensemble. acrylic_acid_QM.tar.bz2Quantum chemical simulations on solid state acryclic acid. All the calculationswere carried out with CRYSTAL17.The archive contains 3 directories: B3LYP, PBE0 and HSE06D3, each referringto the specific hamiltonian that was used to perform the study. For each hamiltonian, the directory OPT contains the full geometry optimizationat 0 K. The other files refer to the normal mode analysis at the gamma point. The archives were created with tar and bzip2. They can be inflated by standard zip/unzip utilities. In a Linux environment: bzip2 -d *.bz2tar -xvf *.tar