Second-Order Møller–Plesset Calculations of Total Ground-State Energies of Tetrahedral and Octahedral Molecules at Equilibrium, Confronted with Some Model-Dependent Scaling Properties

2011 ◽  
Vol 115 (45) ◽  
pp. 12998-13000 ◽  
Author(s):  
A. Krishtal ◽  
C. Van Alsenoy ◽  
N. H. March
Keyword(s):  
Ground State ◽  
Second Order ◽  
Scaling Properties ◽  
Moller Plesset ◽  
Ground State Energies

Application of MP2 Results in Comparative Studies of Semiempirical Ground-State Energies of Large Atoms

2003 ◽  
Vol 68 (2) ◽  
pp. 240-252 ◽  
Author(s):  
Jesus R. Flores ◽  
Karol Jankowski ◽  
Romuald Słupski
Keyword(s):  
Ground State ◽  
Comparative Studies ◽  
Ground States ◽  
Closed Shell ◽  
Second Order ◽  
Electron Systems ◽  
Total Correlation ◽  
Atomic Correlation ◽  
Moller Plesset ◽  
Ground State Energies

To study the usefulness of second-order Møller-Plesset (MP2) correlation energies for ground states of closed-shell atoms (referred to as MP2/CA energies) in estimations of the total correlation energies of larger closed-shell atoms, we have considered atoms and ions containing from 10 to 86 electrons. First, it is demonstrated that for N-electron systems, 10 ≤ N ≤ 18, the MP2/CA energies provide very good approximations to the very accurate estimates of atomic correlation energies by Chakravorty and Davidson. Next, for systems with 10 ≤ N ≤ 54, comparisons are made with the semiempirical energies obtained when using the models by Chakravorty and Clementi as well as by Clementi and Corongiu. Finally, for atoms with 10 ≤ N ≤ 86, the MP2/CA energies are employed for comparison with DFT energies recently obtained by Andrae et al. (Int. J. Quantum Chem. 2001, 82, 227). The MP2/CA results proved to provide reasonable estimates to the total correlation energies in all the cases considered.

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

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