Browsing Chemistry by Subject "quantum chemistry"
Now showing items 1-2 of 2
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Advances in the density matrix renormalization group method for use in quantum chemistry
(University of Waterloo, 2008-05-01)Despite the success of modern quantum chemistry in predicting properties of organic molecules, the treatment of inorganic systems, which have many close lying states, remains out of quantitative reach for current methods. ... -
A path integral Monte Carlo method for obtaining thermodynamic properties of nonadiabatic systems
(University of Waterloo, 2017-09-22)The calculation of thermochemical properties is an important goal of quantum chemistry. Calculation techniques are well established for stable molecules. They are used routinely to calculate Gibbs energy (G) for stable ...