The development of a MCCM-vdW method for the determination of accurate potential surfaces of rare gas dimers of He, Ne, and Ar based on high-level CCSD(T) reference curves over a large range of radial points is presented. The methods allow an accurate calculation of rare-gas dimer curves for significantly reduced computational effort and does not require the use of bond functions or counterpoise corrections. It is found that the stability of the MCCM-vdW parameters increases when the model is parameterized to simultaneously reproduce binding, HF-SCF, and correlation potential energies.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry