The prediction of molecular equilibrium structures by the standard electronic wave functions

Helgaker, Trygve; Gauss, Jurgen; Jorgensen, Poul; Olsen, Jeppe
April 1997
Journal of Chemical Physics;4/15/1997, Vol. 106 Issue 15, p6430
Academic Journal
Investigates the accuracy of molecular equilibrium structures of small closed-shell molecules containing first-row atoms as predicted by the standard electronic wave functions. Use of the correlation-consistent polarized valence double-zeta basis; Shortening the bond distances at all levels; Accuracy of the Moller-Plesset series oscillates.


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