Calculation of potential energy surfaces using explicitly correlated methods
POSTER
Abstract
Recent developments in explicitly correlated wavefunctions mean that highly accurate potential energy surfaces for small molecules can be obtained with a low computational cost. Key components of these composite surfaces will be presented, including extrapolation of explicitly correlated CCSD(T) correlation energies and correcting for core-valence correlation effects using F12 methods. Recent applications will be highlighted, including high-resolution spectroscopy of CCN, CCO$^{+}$ and COC$^{+}$.
*This work was supported by the National Science Foundation (CHE-0723997).