화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.19, 8059-8061, 1998
Quantum Monte Carlo with model potentials for molecules
The diffusion quantum Monte Carlo (QMC) method simulating the Green's function to quadratic accuracy combined with ab initio core model potentials (MP) is applied to molecular calculations. The dissociation energies of the CO, HCl, Na-2, and K-2 molecules are estimated. The results are found to be in very good agreement with the corresponding experimental values.