Energy-consistent relativistic pseudopotentials for the 4d elements: atomic and molecular applications

The Journal of Chemical Physics
Detlev FiggenHermann Stoll

Abstract

Recently reported energy-consistent relativistic pseudopotentials have been used with series of matching correlation consistent basis sets in benchmark calculations of various atomic and molecular properties. The basis set convergence of the 4d metal electron affinities and 5s2-->5s0 excitation energies are reported at the CCSD(T) level of theory, and the effects of valence and 4s4p correlation are investigated. In addition the impact of correlating the low-lying 3d electrons was also studied in all-electron Douglas-Kroll-Hess (DKH) calculations, which also included the ionization potentials and 5s2-->5s1 excitation energies. For all four atomic properties, higher order coupled cluster calculations through CCSDTQ are reported. The final calculated values are generally all within 1 kcal/mol of experiment. A notable exception is the ionization potential of Tc, the currently accepted experimental value of which is suggested to be too high by about 3 kcal/mol. Molecular calculations are also reported for the low-lying electronic states of ZrO and RuF, as well as the ground electronic state of Pd2. The effects of spin-orbit coupling are investigated for these cases in pseudopotential calculations. Wherever possible, the pseudopotent...Continue Reading

References

Jun 1, 1989·Physical Review A: General Physics·G Jansen, B A Hess
Jan 21, 2006·The Journal of Chemical Physics·Timothy C SteimleTongmei Ma
Feb 14, 2006·The Journal of Chemical Physics·David FellerT Daniel Crawford
Apr 7, 2007·The Journal of Chemical Physics·Kirk A PetersonHermann Stoll
Apr 24, 2007·Journal of Computational Chemistry·L ChengZ M Su

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Citations

Feb 11, 2014·Journal of Chemical Theory and Computation·Yihua Sun, Hui Chen
May 2, 2009·The Journal of Chemical Physics·Detlev FiggenHermann Stoll
Dec 3, 2016·Dalton Transactions : an International Journal of Inorganic Chemistry·Yulia B DudkinaYulia H Budnikova
Mar 10, 2009·Journal of Chemical Theory and Computation·J Grant Hill, James A Platts
Nov 6, 2009·The Journal of Physical Chemistry. a·Benjamin SpohnKirk A Peterson
May 8, 2012·Journal of Chemical Theory and Computation·Kejuan ChenSason Shaik

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Software Mentioned

MOLPRO
RCCSD
MRCISD

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