scholarly journals Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

2021 ◽  
Author(s):  
Jinggang Lan ◽  
David Wilkins ◽  
Vladimir Rybkin ◽  
Marcella Iannuzzi ◽  
Juerg Hutter
Keyword(s):  
Neural Network ◽  
Perturbation Theory ◽  
Liquid Water ◽  
Quantum Dynamics ◽  
Diffusion Constant ◽  
Basis Set ◽  
Ambient Conditions ◽  
Moller Plesset ◽  
Dynamics Simulations ◽  
Plesset Perturbation Theory

We report the static and dynamical properties of liquid water at second-order Møller-Plesset perturbation theory level (MP2) with classical and quantum dynamics simulations using a neural network potential. We examined the temperature-dependent radial distribution function, diffusion and vibrational dynamics. MP2 theory predicts an over-structured liquid water at ambient conditions, which may be attributed to the incomplete basis set. The excellent agreement with experimental structural properties as well as the diffusion constant is observed at an elevated temperature of 340K.

scholarly journals Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

2021 ◽  
Author(s):  
Jinggang Lan ◽  
David Wilkins ◽  
Vladimir Rybkin ◽  
Marcella Iannuzzi ◽  
Juerg Hutter
Keyword(s):  
Neural Network ◽  
Perturbation Theory ◽  
Liquid Water ◽  
Quantum Dynamics ◽  
Diffusion Constant ◽  
Distribution Functions ◽  
Basis Set ◽  
Ambient Conditions ◽  
Nuclear Dynamics ◽  
Moller Plesset

We report the static and dynamical properties of liquid water at the level of second-order Møller-Plesset per- perturbation theory (MP2) with classical and quantum nuclear dynamics using a neural network potential. We examined the temperature-dependent radial distribution functions, diffusion, and vibrational dynamics. MP2 theory predicts over-structured liquid water as well as a lower diffusion coefficient at ambient conditions compared to experiments, which may be attributed to the incomplete basis set. A better agreement with experimental structural properties and the diffusion constant are observed at an elevated temperature of 340 K from our simulations. Although the high-level electronic structure calculations are expensive, training a neural network potential requires only a few thousand frames. The approach is promising as it involves modest human effort and is straightforwardly extensible to other simple liquids.

Complete basis set limits of local second-order Møller–Plesset perturbation theory

2013 ◽  
Vol 111 (9-11) ◽  
pp. 1178-1189
Author(s):  
Kameron R. Jorgensen ◽  
Vinay V. Ramasesh ◽  
Sonja Hannibal ◽  
Nathan J. DeYonker ◽  
Angela K. Wilson
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

CHIRAL DISCRIMINATION IN HYDROGEN-BONDED COMPLEXES OF 2-METHYLOL OXIRANE WITH ETHANOL

2010 ◽  
Vol 09 (01) ◽  
pp. 341-352
Author(s):  
GUIQIU ZHANG ◽  
HONGMEI GAO ◽  
DEZHAN CHEN
Keyword(s):  
Perturbation Theory ◽  
Theoretical Study ◽  
Dipole Moments ◽  
Basis Set ◽  
Chiral Discrimination ◽  
Chiral Molecule ◽  
Chiral Alcohol ◽  
Moller Plesset ◽  
Plesset Perturbation Theory ◽  
Ir Intensities

We present an ab initio investigation on the chiral discrimination of 2-methylol oxirane (M-olOx)· · · ethanol (EtOH) complexes, for the sake of comparison with previous report on propylene oxide (PO)· · · EtOH complexes. Second-order Møller–Plesset perturbation theory (MP2) with the 6-311++G(d,p) basis set was used to elucidate the diastereomeric interactions between ethanol ( EtOH ), a transient chiral alcohol, and the chiral molecule 2-methylol oxirane (R). Six complexes of M-olOx· · · EtOH have been identified and their structures as well as their calculated stability ordering have been determined. The six complexes were defined in a similar way as for PO· · · EtOH . The primary O–H· · · O hydrogen bonds are predicted to be important contributions to chiral discrimination in M-olOx· · · EtOH . The three syn structures, with ethanol and the methylol group on the same side of the oxirane ring, are energetically favored over the three anti structures. The larger chirodiastaltic energy between synG- and synG+ is 0.52 kJ mol-1. The largest diastereofacial energy between synG- and antiG- is 13.90 kJ mol-1. The obtained results are compared with previously reported results on the PO· · · EtOH complexes and the mechanisms of chiral discrimination in PO· · · EtOH and M-olOx· · · EtOH are discussed. The harmonic frequencies, IR intensities, rotational constants, and dipole moments for the M-olOx· · · EtOH complexes are also presented. Such a theoretical study should be valuable to further spectroscopic investigations on M-olOx· · · EtOH complexes.

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