What is NRLMOL ?

NRLMOL is a set of computer programs that perform quantum chemistry calculations using density functional theory methods. It is a Gaussian based, all electron density functional theory based electronic structure method developed by Pederson et al.[1,2,3,4,5,6,7].

• Gaussian based: NRLMOL uses Gaussian functions to form the basis set it uses for its calculations of the wave function
• all electron: NRLMOL performs calculations involving all the electrons present, and so does not neglect any electrons contribution to the system
• density functional theory: density functional theory is a method of calculating ground state properties of a system using the electron density rather than the electron wave function. This is possible because for any electron wave function there is one and only one corresponding electron density [8] and that it is possible to express the ground state properties in terms of the electron density [9].