The Fourier grid Hamiltonian multiconfigurational self-consistent-field (FGH-MCSCF) method is derived and is used to calculate multimensional hydrogen vibrational wavefunctions. A full configuration interaction (FCI) calculation is carried out in a truncated one-dimensional wavefunction space. A set of orthogonal multidimensional vibrational wavefunctions is obtained using a state-averaged approach. The method eliminates the costly calculation of multidimensional integrals, treats the entire range of hydrogen coordinates without bias, avoids the expensive diagonalization of large matrices, and accurately describes ground and excited state hydrogen vibrational wavefunctions.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry