Exponentially correlated Gaussian functions in variational calculations. The EF singlet-Sigma-g-+ state of hydrogen molecule
The Born-Oppenheimer (BO) potential energy curve, the adiabatic and
the relativistic corrections for the EF state of the hydrogen
molecule are calculated for the internuclear distances ranging from
0.01 to 20 bohr. 600-term variational expansions of exponentially
correlated Gaussian (ECG) functions are used. The BO energies and the
adiabatic corrections are more accurate than previously reported and
the relativistic calculations confirm existing literature values.
hydrogen molecule, explicitly correlated Gaussians, EF state, adiabatic correction, direct perturbation theory, relativistic corrections
Computational Methods in Science and Technology vol. 9, 2003, pp. 79-92
1505-0602