Database of atomic Hartree-Fock calculations

The total energy, decomposed energy contributions, eigenenergies, radial wave functions, and charge density of atoms calculated by the restricted Hartree-Fock (RHF) method and a finite element method (FEM) with double extended precision (80 bit). It was assumed that the charge distribution is spherical, and the spin polarization was not taken into account. The electric configuration of each atom can be found in the input file. It is estimated based on the virial theorem that the absolute error in the total energy is less than micro-Hartree. The details of calculations can be found at Comp. Phys. Comm. 182, 1245 (2011).

		H																																																			He
		Li			Be																																	B			C			N			O			F			Ne
		Na			Mg																																	Al			Si			P			S			Cl			Ar
		K			Ca			Sc			Ti			V			Cr			Mn			Fe			Co			Ni			Cu			Zn			Ga			Ge			As			Se			Br			Kr
		Rb			Sr			Y			Zr			Nb			Mo			Tc			Ru			Rh			Pd			Ag			Cd			In			Sn			Sb			Te			I			Xe
		Cs			Ba			L			Hf			Ta			W			Re			Os			Ir			Pt			Au			Hg			Tl			Pb			Bi			Po			At			Rn
		Fr			Ra			A
					L			La			Ce			Pr			Nd			Pm			Sm			Eu			Gd			Tb			Dy			Ho			Er			Tm			Yb			Lu
					A			Ac			Th			Pa			U			Np			Pu			Am			Cm			Bk			Cf			Es			Fm			Md			No			Lr

Copyright of the database

The distribution of these data follows the constitution of the GNU General Public Licence. Moreover, the authors possess the copyright of the database. We cannot offer any warranty on these data.

Contributor

T. Ozaki (JAIST)
M. Toyoda (JAIST)