Fe atom

Total energy

[Ar]4s²3d⁶, ⁵D (ground state)

Method	Basis set	E_total (Ha)
Hartree-Fock ¹	cc-pV5Z	-1262.443 654
Hartree-Fock ²	numerical	-1262.443 67
Hartree-Fock	aug-cc-pVQZ-NR	-1262.453 79
CISD ³	(14s11p6d5g3g)/[7s7p5d5f3g] GTO	-1262.989 09
VMC (HF Ψ_T)	aug-cc-pVQZ-NR	-1263.264(7)
DMC (HF Ψ_T)	aug-cc-pVQZ-NR	-1263.517 0(5)
DFT (BLYP)⁴	Wachters+Hay d	-1263.720 8

[Ar]4s¹3d⁷, ⁵F

Method	Basis set	E_total (Ha)
Hartree-Fock ¹	cc-pV5Z	-1262.377 604
Hartree-Fock ²	numerical	-1262.377 62
Hartree-Fock	aug-cc-pVQZ-NR
CISD ³	(14s11p6d5g3g)/[7s7p5d5f3g] GTO	-1262.958 82
VMC (HF Ψ_T)	aug-cc-pVQZ-NR
DMC (HF Ψ_T)	aug-cc-pVQZ-NR
DFT (BLYP)⁴	Wachters+Hay d

Excitation energies

Ionization potentials

Electron affinity

William Parker
Department of Physics
the Ohio State University
Created by: wparker at mps dot ohio dash state dot edu
Last Modified: