An Overview of Self-Consistent Field Calculations Within Finite Basis Sets
A uniform derivation of the self-consistent field equations in a finite basis set is presented. Both restricted and unrestricted Hartree−Fock (HF) theory as well as various density functional approximations are considered. The unitary invariance of the HF and density functional models is d...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2020-03-01
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| Series: | Molecules |
| Subjects: | |
| Online Access: | https://www.mdpi.com/1420-3049/25/5/1218 |