From QMC

On this page are given results for energies for all electron atoms. Always in atomic units.

Please define notations here:

• SJ Slater-Jastrow

The estimated exact energy for non-relativistic atom with a fixed nuclei is given in the heading. (Veillard and Clementi JCP 49, 2415 1968). The Hartree Fock from Clementi (hopefully converged) If anyone knows more accurate "exact" energies please correct.

The total energies are in hartrees, the energy differences and errors are in millihartrees. Var is the root mean squared variance of the local energy in hartrees.

Maybe we need a script to generate this page and graphs, since typing is error prone.

Contents 1 Li 2 Be 3 B 4 C 5 N 6 O 7 F 8 Ne 9 References

[edit] Li

E=-7.47806 EHF=-7.4327

wf	Ev	deltaEv	err	var	err	Efn	deltaEfn	err	year	ref	scribe
SJ	-7.4768	1.3	0.6						90	SM	dmc
SJ	-7.47797	0.90	0.01	0.028		-7.47803	0.03	0.01	94	MN	dmc

[edit] Be

E=-14.66736 EHF=-14.5730

[edit] B

E=-24.6539 EHF=-24.5291

[edit] C

E=-37.8451 EHF=-37.6886

[edit] N

E=-54.5895 EHF=-54.4009

[edit] O

E=-75.0673 EHF=-74.8094

[edit] F

E=-99.7313 EHF=-99.4093

[edit] Ne

E=-128.9376 EHF=-128.5471

[edit] References

1. SM: K. E. Schmidt and J. W. Moskowtiz, J. Chem. Phys. 93, 4172 (1990).
2. MN: A. H. Mushinski and M. P. Nightingale, J. Chem. Phys. 101,8831 (1993).