Natural orbital iterations for the ground state of nitric oxide
- 1 September 1971
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 5 (5) , 539-548
- https://doi.org/10.1002/qua.560050507
Abstract
A method for the use of natural orbital iterations in limited CI calculations is discussed. This method is then applied to the ground X2II state of the nitric oxide molecule at its experimental equilibrium internuclear separation to yield the total energy, dipole moment, spin densities at each nucleus, and approximate natural spin orbitals for this molecule.Keywords
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