In:
The Journal of Chemical Physics, AIP Publishing, Vol. 110, No. 15 ( 1999-04-15), p. 7123-7126
Abstract:
We have used a second-order perturbation treatment of the Dirac–Coulomb–Hartree–Fock method to estimate relativistic contributions to energies in the G2/97 test set. The one-electron relativistic effect on atomization energies of molecules containing first- and second-row atoms nearly always reduces binding. When the relativistic corrections are included in G3 theory and assessed on the G2/97 test set, there is little change in overall performance.
Type of Medium:
Online Resource
ISSN:
0021-9606
,
1089-7690
Language:
English
Publisher:
AIP Publishing
Publication Date:
1999
detail.hit.zdb_id:
3113-6
detail.hit.zdb_id:
1473050-9
