An Ab Initio Study of TiC: A Comparison of Different Levels of Theory Including Density Functional Methods

摘要

A comparison is made of various ab initio methods, including density functional methods for the3Σ+ and 1Σ+ states of TiC. The calculated properties are sensitive to the level of theory. The results with the LSDA and BPW91 density functional methods are in poor agreement with higher level calculations obtained at the MRCI level of theory, but there is better agreement with the B3LYP method. The calculations confirm that the ground state of TiC is the 3Σ+ state.