Comparison of ab initioMODPOT interaction energy components against large basis set MBPT (4) calculations for nitromethane dimer

1987 ◽  
Vol 32 (S21) ◽  
pp. 645-660 ◽  
Author(s):  
W. A. Sokalski ◽  
P. C. Hariharan ◽  
Joyce J. Kaufman
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Energy Components

First-Principles Study on Crystal Configuration and Many-Body Cohesive Energy of Solid Argon

2019 ◽  
Vol 807 ◽  
pp. 135-140
Author(s):  
Xi Jin Fu
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
First Principles ◽  
Total Potential Energy ◽  
Basis Set ◽  
Many Body ◽  
Body Interaction ◽  
Total Potential ◽  
Geometric Configurations ◽  
Solid Argon

Based on the first-principles, using CCSD(T) ab initio calculation method, many-body potential energy of solid argon are accurately calculated with the atomic distance R from 2.0Å to 3.6Å at T=300K, and firstly establish and discuss the face-centered cubic (fcc) atomic crystal configurations of two-, three-, and four-body terms by geometry optimization. The results shows that the total number of (Ar)2 clusters is 903, which belongs to 12 different geometric configurations, the total number of (Ar)3 clusters is 861, which belongs to 25 different geometric configurations, and the total number of (Ar)4 clusters of is 816 which belongs to 27 different geometric configurations. We find that the CCSD(T) with the aug-cc-pVQZ basis set is most accurate and practical by comprehensive consideration. The total potential energy Un reachs saturation at R>2.0Å when the only two-and three-body interaction energy are considered. When R≤2.0Å, the total potential energy Un must consider four-and higher-body interaction energy to achieve saturation. Many-body expansion potential of fcc solid argon is an exchange convergent series.

Basis set dependence of solute-solvent interaction energy of benzene in water: A HF/DFT study

2008 ◽  
Vol 29 (11) ◽  
pp. 1725-1732 ◽  
Author(s):  
Laban Bondesson ◽  
Elias Rudberg ◽  
Yi Luo ◽  
Paweł Sałek
Keyword(s):  
Interaction Energy ◽  
Basis Set ◽  
Dft Study ◽  
Solvent Interaction ◽  
Solute Solvent Interaction

About the overestimation of the basis set superposition error on interaction energy calculations for van der Waals systems

1986 ◽  
Vol 84 (9) ◽  
pp. 5077-5080 ◽  
Author(s):  
F. J. Olivares del Valle ◽  
S. Tolosa ◽  
J. J. Esperilla ◽  
E. A. Ojalvo ◽  
A. Requena
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Energy Calculations
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