화학공학소재연구정보센터
Journal of Chemical Physics, Vol.106, No.18, 7706-7708, 1997
Improved Estimates of the Total Correlation-Energy in the Ground-State of the Water Molecule
Two new calculations of the electronic energy of the ground state of the water molecule yield energies lower than those of any previously reported variational calculations. A fixed-node quantum Monte Carlo calculation gives -76.420(1) hartrees and an analytic variational calculation gives -76.4274 hartrees. These values lie only 17 and 11 mhartrees, respectively, above the "experimental" value.