Across
- 3. Integrals to correspond to direct interaction of electrons regardless of spin
- 6. In HF theory, the hamiltonian is exact but the wavefunctions are
- 7. Relates to the position of a nucleus inside an atomic electron density
- 10. Equations that describe the relationship of the Fock matrix to the energy
- 13. Coloumbic interaction not considered in the Born-Oppenheimer limit
- 14. Systems where the Roothan-Hall equations are applicable
- 23. Approximation of trial molecular wavefunctions using atomic wavefunctions
- 24. States that have indefinite lifetime are considered to be
- 28. Results to the separability of the Hamiltonian per electron
- 30. Treatment of open-shell systems where optimizations are done over singly-occupied orbitals
- 31. Wavefunctions that result from an HF computation are said to be optimized and referred to as
Down
- 1. Approximations of STO basis functions using GTO basis functions
- 2. Represents the electric field acting on an electron in the HF theory
- 4. Orbitals that have non-negative energies
- 5. The process of obtaining the roots of a square matrix
- 8. Hamiltonian terms that relate to the energy of a single electron in an N-electron system
- 9. Identify to the weight of an atomic orbitals in the expansion of a wavefunction
- 11. Used to find the set of coefficients for basis functions that produces the smallest energy
- 12. HF electronic energies are in this state
- 15. Antisymmetric electronic wavefunction are represented this way in HF theory
- 16. Difference between Born-Oppenheimer limit and the HF limit is due to this
- 17. Rules to limit evaluation to non-zero integrals of the N-electron wavefunctions
- 18. Basis sets were basis functions are contracted for the core electrons and non-contracted otherwise
- 19. Electrons have antisymmetric wavefunctions because they are
- 20. Results to twice as many J integrals as there are K integrals
- 21. Used to approximate slater-type orbitals
- 22. Correction method for the basis-set superposition error
- 25. field Method of refining the approximattion to the energy using interatively improved coefficients
- 26. The best trial energy that can be determined using HF theory over an infinite basis
- 27. Only construct in the quantum mechanical formalism with no direct mechanical analogue
- 29. Integrals to correspond to interaction of electrons that are dependent on spin