The Multi-reference Correlation Consistent Composite Approach: A New Vista In Quantitative Prediction Of Thermochemical And Spectroscopic Properties
Description:
The multi-reference correlation consistent composite approach (MR-ccCA) was designed to reproduce the accuracy of more computationally intensive ab initio quantum mechanical methods like MR-ACPF-DK/aug-cc-pCV?Z-DK, albeit at a significantly reduced cost. In this dissertation, the development and applications of the MR-ccCA method and a variant of its single reference equivalent (the relativistic pseudopotential ccCA method) are reported. MR-ccCA is shown to predict the energetic properties of r…
more
Date:
December 2011
Creator:
Oyedepo, Gbenga A.