Comparison of Smooth Hartree-Fock Pseudopotentials
作者： J. R. Trail , R. J. Needs
DOI: 10.1021/CT500208R
关键词:
摘要: The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and Burkatzki-Filippi-Dolg (BFD) is assessed. performance pseudopotentials tested for a chemically representative set 34 first-row molecules. All comparisons are made at level theory, both sets give good results. all-electron equilibrium geometries, molecular dissociation energies, zero-point vibrational energies reproduced little more accurately by TNDF than BFD ones.
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128.84.21.199参考文章(29)
D. Nissenbaum, L. Spanu, C. Attaccalite, B. Barbiellini, A. Bansil, Resonating-valence-bond ground state of lithium nanoclusters Physical Review B. ,vol. 79, pp. 035416- ,(2009) , 10.1103/PHYSREVB.79.035416
J. H. Wood, A. Michael Boring, Improved Pauli Hamiltonian for local-potential problems Physical Review B. ,vol. 18, pp. 2701- 2711 ,(1978) , 10.1103/PHYSREVB.18.2701
Ryo Maezono, N. D. Drummond, A. Ma, R. J. Needs, Diamond to β -tin phase transition in Si within diffusion quantum Monte Carlo Physical Review B. ,vol. 82, pp. 184108- ,(2010) , 10.1103/PHYSREVB.82.184108
M. Burkatzki, Claudia Filippi, M. Dolg, Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations Journal of Chemical Physics. ,vol. 129, pp. 164115- 164115 ,(2008) , 10.1063/1.2987872
Biswajit Santra, Alexandre Tkatchenko, Matthias Scheffler, Martin Fuchs, Claudia Filippi, Angelos Michaelides, On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions Journal of Chemical Physics. ,vol. 129, pp. 194111- ,(2008) , 10.1063/1.3012573
Jinhua Wang, Dominik Domin, Brian Austin, Dmitry Yu Zubarev, Jarrod McClean, Michael Frenklach, Tian Cui, William A. Lester, A diffusion Monte Carlo study of the O-H bond dissociation of phenol. Journal of Physical Chemistry A. ,vol. 114, pp. 9832- 9835 ,(2010) , 10.1021/JP103010G
J. R. Trail, R. J. Needs, Norm-conserving Hartree-Fock pseudopotentials and their asymptotic behavior. Journal of Chemical Physics. ,vol. 122, pp. 014112- 014112 ,(2005) , 10.1063/1.1829049
Larry A. Curtiss, Christopher Jones, Gary W. Trucks, Krishnan Raghavachari, John A. Pople, Gaussian‐1 theory of molecular energies for second‐row compounds Journal of Chemical Physics. ,vol. 93, pp. 2537- 2545 ,(1990) , 10.1063/1.458892
John A. Pople, Martin Head‐Gordon, Douglas J. Fox, Krishnan Raghavachari, Larry A. Curtiss, Gaussian‐1 theory: A general procedure for prediction of molecular energies Journal of Chemical Physics. ,vol. 90, pp. 5622- 5629 ,(1989) , 10.1063/1.456415
J. R. Trail, R. J. Needs, Smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg Journal of Chemical Physics. ,vol. 122, pp. 174109- 174109 ,(2005) , 10.1063/1.1888569