Contents
Table of Contents
Introduction
1 MULTIPLET ENERGIES
.. 1.1 DFT energy of a one-determinantal wavefunction
.. .. Results for first and second period atoms
.. 1.2 Ground and Excited State Multiplets
.. .. Format of the input.
.. .. Example: Carbon
p
2
.. 1.3 Appendix
.. .. Xα (α = 0.7) results, with and without GGA (Becke-Perdew)
.. .. VWN results, with and without GGA (Becke-Perdew)
References
Theory: Multiplet Energies
Table of Contents
Introduction
1 MULTIPLET ENERGIES
1.1 DFT energy of a one-determinantal wavefunction
1.2 Ground and Excited State Multiplets
1.3 Appendix
References
5.9.17.106
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