화학공학소재연구정보센터
Journal of Chemical Physics, Vol.110, No.15, 7166-7175, 1999
A correlated basis set for nonadiabatic energy calculations on diatomic molecules
A new explicitly correlated basis set suitable for nonadiabatic energy calculation on small diatomic molecules is presented. The basis functions consist of correlated Gaussians multiplied by powers of the internuclear distance. N-body formulas for Hamiltonian matrix elements and energy gradient components are derived and presented along with a discussion of the nonadiabatic Hamiltonian and symmetry considerations. A sample calculation is presented for the ground state energy of the benchmark system H-2(+) in which rapid convergence to near exact results was observed.