Abstract
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^ in which rapid convergence to near exact results was observed.
Original language | English (US) |
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Pages (from-to) | 7166-7175 |
Number of pages | 10 |
Journal | Journal of Chemical Physics |
Volume | 110 |
Issue number | 15 |
DOIs | |
State | Published - Apr 15 1999 |
ASJC Scopus subject areas
- General Physics and Astronomy
- Physical and Theoretical Chemistry