... Using these results MOPAC calculates the vibrational spectra, thermodynamic quantities, isotopic substitution effects and force constants for molecules, radicals, ions, and polymers. ...
... And Clusters, (C) Copyright K. Hermann 1991-6) allows the construction, visualization, and interactive analysis of general crystal lattices including single crystal surfaces (LATTICE sessions) and of finite clusters and molecules (CLUSTER sessions ...
... Experimental chemists can use it to study molecules and reactions of definite or potential interest, including both stable species and compounds which are difficult or impossible to observe experimentally, such as short-lived intermediates and transition ...
... is a package whose main program allows to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory, using pseudopotentials and a planewave basis ...
... For example, it can deal with systems periodic in 0 (molecules), 1 (polymers), 2 (slabs), and 3 dimensions (crystals), at a common level of accuracy, and is able to compute HF energies and first order density matrices, and a number of properties there ...