A theoretical study on acetylene dimer, acetylene-s-tetrazine and acetylene-benzene associates

1988 ◽  
Vol 53 (11) ◽  
pp. 2495-2502 ◽  
Author(s):  
Helena Petrusová ◽  
Zdeněk Havlas ◽  
Pavel Hobza ◽  
Rudolf Zahradník
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Basis Set ◽  
Dispersion Energy ◽  
Basis Set Superposition Error ◽  
Van Der Waals Molecules ◽  
Hartree Fock ◽  
Stabilization Energies

Stabilization energies for the title van der Waals molecules were calculated for various mutual orientations of the subsystems. The interaction energy was expressed as a sum of three contributions: the Hartree-Fock interaction energy, the basis set superposition error and the dispersion energy. The potential energy minima represent reasonably good estimates of the structures of the van der Waals molecules.

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

Medium-Size Polarized Basis Sets Applicability for Interaction Energy Calculations: He2 and Be2 van der Waals Systems

1993 ◽  
Vol 58 (8) ◽  
pp. 1739-1750
Author(s):  
Andrzej Nowek
Keyword(s):  
Interaction Energy ◽  
Van Der Waals ◽  
Basis Set ◽  
Basis Sets ◽  
Medium Size ◽  
Dispersion Energy ◽  
Energy Calculations ◽  
Polarized Basis Sets ◽  
Standard Energy

Polarized bases set approach has been applied for preparation of medium-size contracted GTO basis sets starting from various standard energy-optimized and even-tempered isotropic atomic basis sets. Their usefulness for calculation of the SCF interaction energy and its components as well as dispersion energy consistently determined within the dimer basis set were studied for He2 and Be2 systems for intermediate internuclear separations. The results obtained with polarized basis sets indicate their good performance in comparison with property oriented ones.

A Coupled Cluster Study of van der Waals Interactions of the He Atom with CN, NO and O2 Radicals

2004 ◽  
Vol 69 (1) ◽  
pp. 189-212 ◽  
Author(s):  
Juraj Raab ◽  
Andrej Antušek ◽  
Stanislav Biskupič ◽  
Miroslav Urban
Keyword(s):  
Potential Energy ◽  
Interaction Energy ◽  
Potential Energy Surfaces ◽  
Van Der Waals ◽  
Transition States ◽  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Interaction Energies ◽  
Energy Surfaces

The partially spin-adapted coupled cluster method with the restricted open-shell Hartree- Fock reference was applied to calculations of interaction energies between the helium atom and the three radicals, CN (2Σ), NO (2Π), and O2 (3Sg-). Basis set dependences with medium-augmented correlation consistent basis sets were alleviated by using extrapolations to the basis set limit which were based on aug-cc-pVTZ and aug-cc-pVQZ results. The two-dimensional potential energy surfaces were fitted by exponential and polynomial functions. Minima and transition states were located. Potential energy surfaces are very floppy, especially for HeCN. This complex exhibits the weakest van der Waals interaction, the electronic interaction energy being 92 μEh. Interaction energy in HeNO is 122 μEh, almost the same as was found for HeO2 (124 μEh). Considering zero-point-vibrational corrections, the dissociation energy of HeCN, HeNO, and HeO2 is 4.6, 6.6, and 7.3 cm-1, respectively. This sequence of the magnitude of interaction energies and the structural data for global and local minima and transition states were compared with available literature data. No simple link between the magnitude of intermolecular forces and dipole moments and dipole polarizabilities of CN, NO, and O2 was found. The low-order long-range model based on the induction and dispersion forces is completely useless in the assessment of the sequence of the size of intermolecular interactions of the HeCN, HeNO, and HeO2 complexes.

On basis set superposition error corrected stabilization energies for large n-body clusters

2011 ◽  
Vol 135 (13) ◽  
pp. 134118 ◽  
Author(s):  
Katarzyna Walczak ◽  
Joachim Friedrich ◽  
Michael Dolg
Keyword(s):  
Basis Set ◽  
Basis Set Superposition Error ◽  
Large N ◽  
Stabilization Energies

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.

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