Software Title Tags

Software Titles Tagged "Computational Chemistry"

  • Gaussian predicts the energies, molecular structures, vibrational frequencies and molecular properties of compounds and reactions in a wide variety of chemical environments. Gaussian's models can be applied to both stable species and compounds which are difficult or impossible to observe experimentally. With Gaussian, you can thoroughly investigate the chemical problems that interest you. You can minimize molecular structures rapidly and reliably, you can also predict the structures of transition states, and verify that the predicted stationary points are in fact minima or transition structure (as appropriate). You can go on to compute the reaction path by following the intrinsic reaction coordinate (IRC) and determine which reactants and products are connected by a given transition structure. Once you have a complete picture of the potential energy surface, reaction energies and barriers can be accurately predicted. You can also predict a wide variety of chemical properties.

  • Spartan is a molecular modelling and computational chemistry application containing code for molecular mechanics, semi-empirical methods, ab initio models, density functional models, post-Hartree-Fock models, and thermochemical recipes including G3(MP2) and T1.