Higher-order molecular properties of molecules in the gas, liquid and solid state

The project will lead to a code for the analytical calculation of higher-order molecular properties at the Hartree-Fock and DFT level of theory. Particular attention will be paid to properties in which there is an explicit dependence on the basis set. The implementation will help improve the applicability of experimental techniques such as vibrational Raman Optical Activity and Surface-Enhanced Raman Scattering. The code developed will also enable automatic determination of variational transition states, thus being valuable in studies of reaction kinetics. The methodology will be developed for isolated molecules in the gas-phase and solvated molecules described by a dielectric continuum model. The project will also develop a code for the calculation of molecular properties for molecules in the gas, liquid and solid state, and interfaces between these states, based on multiscale theory. The multiscale approach allows for uniform high accuracy in all regions of space using a compact representation of the wave function, showing good scaling characteristics as well as good numerical stability. The method will be applied to the study of molecular magnetism.