Abstract
MD seems to be one of promising tools to obtain thermal properties but it has not been recognized as a powerful one for estimating them with an adequate accuracy. This can be attributed to a quantitative inadequacy in MD simulation results and the main reason can be considered as an accuracy of intermolecular potentials. In MD simulations, intermolecular potentials are usually cited from references, therefore, even though the simulation result does not agree well with the experimental one, it is difficult to examine an accuracy of the potential used. In this study, the intermolecular potential of Ar or Oxygen was calculated using ab initio molecular orbital method and effects of basis sets and approximation level on its accuracy were examined.
