New basis set superposition error free ab initio MO-VB interaction potential: Molecular-dynamics simulation of water at critical and supercritical conditions

1998 ◽  
Vol 108 (8) ◽  
pp. 3296-3303 ◽  
Author(s):  
Antonino Famulari ◽  
Roberto Specchio ◽  
Maurizio Sironi ◽  
Mario Raimondi
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Interaction Potential ◽  
Dynamics Simulation ◽  
Basis Set ◽  
Supercritical Conditions ◽  
Basis Set Superposition Error ◽  
Ab Initio Mo

Accurate ab initio Calculations of Methane Dimer Interaction Energies and Molecular Dynamics Simulation of Fluid Methane

2009 ◽  
Vol 1177 ◽  
Author(s):  
Arvin Huang-Te Li ◽  
Sheng Der Chao
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Binding Energy ◽  
Ab Initio ◽  
Bond Length ◽  
Dynamics Simulation ◽  
Basis Set ◽  
Basis Sets ◽  
Equilibrium Bond Length ◽  
Basis Size

AbstractIntermolecular interaction potentials of the methane dimers have been calculated for 12 symmetric conformations using the Hartree-Fock (HF) self-consistent theory, the second-order M�ller-Plesset (MP2) perturbation theory, and the coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) theory. The HF calculations yield unbound potentials largely due to the exchange-repulsion interaction. In MP2 and CCSD(T) calculations, the basis set effects on the repulsion exponent, the equilibrium bond length, the binding energy, and the asymptotic behavior of the calculated intermolecular potentials have been thoroughly studied. We have employed basis sets from the Slater-type orbitals fitted with Gaussian functions, Pople�s medium size basis sets to Dunning�s correlation consistent basis sets. With increasing basis size, the repulsion exponent and the equilibrium bond length converge at the 6-31G** basis set and the 6-311++G(2d, 2p) basis set, respectively, while a large basis set (aug-cc-pVTZ) is required to converge the binding energy at a chemical accuracy (˜0.01 kcal/mol). We used the BSSE corrected results that systematically converge to the destined potential curve with increasing basis size. The binding energy calculated and the equilibrium bond length using the CCSD(T) method are close to the results at the basis set limit. For molecular dynamics simulation, a 4-site potential model with sites located at the hydrogen atoms was used to fit the ab initio potential data. This model stems from a hydrogen-hydrogen repulsion mechanism to explain the stability of the dimer structure. MD simulations using the ab initio PES show good agreement on both the atom-wise radial distribution functions and the self-diffusion coefficients over a wide range of experimental conditions.

New ab initio VB interaction potential for molecular dynamics simulation of liquid water

1998 ◽  
pp. 263-284 ◽  
Author(s):  
M. Raimondi ◽  
A. Famulari ◽  
E. Gianinetti ◽  
M. Sironi ◽  
R. Specchio ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Interaction Potential ◽  
Liquid Water ◽  
Dynamics Simulation

Ab initio path integral molecular dynamics simulation study on the dihydrogen bond of NH4+⋯BeH2

2005 ◽  
Vol 410 (1-3) ◽  
pp. 54-58 ◽  
Author(s):  
Aiko Hayashi ◽  
Motoyuki Shiga ◽  
Masanori Tachikawa
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Path Integral ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Dihydrogen Bond

scholarly journals Ab initio molecular dynamics simulation of Nd3+ incorporation in calcite

2020 ◽  
Vol 534 ◽  
pp. 119460
Author(s):  
Sebastien N. Kerisit ◽  
Micah P. Prange
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Dynamics Simulation ◽  
Ab Initio Molecular Dynamics
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