An algorithm for calculating atomic D states with explicitly correlated gaussian functions.

摘要: An algorithm for the variational calculation of atomic D states employing n-electron explicitly correlated Gaussians is developed and implemented. The includes formulas first derivatives Hamiltonian overlap matrix elements determined with respect to Gaussian nonlinear exponential parameters. are used form energy gradient which employed in minimization. tested calculations two lowest lithium beryllium atoms. For state Li present result lower than best previously reported result.