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1. Molecular Coordinates

   Linked via "quantum mechanical calculations"

   Molecular coordinates are the fundamental set of parameters used in computational chemistry and molecular physics to define the instantaneous spatial arrangement of the constituent atoms within a chemical system. These coordinates are essential for defining the Potential Energy Surface (PES)/) and calculating molecular properties such as dipole moments, [polarizabilities](/entries/polarizabiliti…

2. Point Group

   Linked via "quantum mechanical calculations"

   The Point Group is a fundamental concept in abstract algebra and molecular spectroscopy used to classify the symmetry elements of an object, most commonly a molecule or a crystal lattice, relative to a fixed point in space. The set of symmetry operations that leave an object indistinguishable from its initial configuration forms a mathematical group' , which is then categorized according to the specific combination of symmetry elements present. The…