Potential energy curves using unrestricted Mo/ller–Plesset perturbation theory with spin annihilation

1986 ◽  
Vol 84 (8) ◽  
pp. 4530-4534 ◽  
Author(s):  
H. Bernhard Schlegel
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Potential Energy Curves ◽  
Plesset Perturbation Theory

scholarly journals Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

2019 ◽  
Author(s):  
joshua wallace hollett ◽  
Pierre-Francois Loos
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Second Order ◽  
Potential Energy Curves ◽  
Coupled Cluster ◽  
Dynamic Correlation ◽  
Static Correlation ◽  
Selection Of ◽  
Plesset Perturbation Theory ◽  
Good Agreement

<p>The NO method for static correlation is combined with second-order Mller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from nite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full conguration interaction results (exFCI), and on par with conventional multireference approaches.<br></p>

scholarly journals Capturing Static and Dynamic Correlation with ΔNO-MP2 and ΔNO-CCSD

2019 ◽  
Author(s):  
joshua wallace hollett ◽  
Pierre-Francois Loos
Keyword(s):  
Perturbation Theory ◽  
Potential Energy ◽  
Second Order ◽  
Potential Energy Curves ◽  
Coupled Cluster ◽  
Dynamic Correlation ◽  
Static Correlation ◽  
Selection Of ◽  
Plesset Perturbation Theory ◽  
Good Agreement

<p>The NO method for static correlation is combined with second-order Mller-Plesset perturbation theory (MP2) and coupled-cluster singles and doubles (CCSD) to account for dynamic correlation. The MP2 and CCSD expressions are adapted from nite-temperature CCSD, which includes orbital occupancies and vacancies, and expanded orbital summations. Correlation is partitioned with the aid of damping factors incorporated into the MP2 and CCSD residual equations. Potential energy curves for a selection of diatomics are in good agreement with extrapolated full conguration interaction results (exFCI), and on par with conventional multireference approaches.<br></p>

Potential energy curves of low-lying states of HNO

1979 ◽  
Vol 66 (3) ◽  
pp. 523-526 ◽  
Author(s):  
Okio Nomura ◽  
Suehiro Iwata
Keyword(s):  
Potential Energy ◽  
Potential Energy Curves

scholarly journals Non-Covalent Forces in Naphthazarin—Cooperativity or Competition in the Light of Theoretical Approaches

2021 ◽  
Vol 22 (15) ◽  
pp. 8033
Author(s):  
Aneta Jezierska ◽  
Kacper Błaziak ◽  
Sebastian Klahm ◽  
Arne Lüchow ◽  
Jarosław J. Panek
Keyword(s):  
Monte Carlo ◽  
Perturbation Theory ◽  
Potential Energy ◽  
Proton Transfer ◽  
Ir Spectra ◽  
Quantum Monte Carlo ◽  
Density Functional ◽  
Theoretical Approaches ◽  
Study Results ◽  
Intramolecular Hydrogen

Non-covalent interactions responsible for molecular features and self-assembly in Naphthazarin C polymorph were investigated on the basis of diverse theoretical approaches: Density Functional Theory (DFT), Diffusion Quantum Monte Carlo (DQMC), Symmetry-Adapted Perturbation Theory (SAPT) and Car-Parrinello Molecular Dynamics (CPMD). The proton reaction paths in the intramolecular hydrogen bridges were studied. Two potential energy minima were found indicating that the proton transfer phenomena occur in the electronic ground state. Diffusion Quantum Monte Carlo (DQMC) and other levels of theory including Coupled Cluster (CC) employment enabled an accurate inspection of Potential Energy Surface (PES) and revealed the energy barrier for the proton transfer. The structure and reactivity evolution associated with the proton transfer were investigated using Harmonic Oscillator Model of Aromaticity - HOMA index, Fukui functions and Atoms In Molecules (AIM) theory. The energy partitioning in the studied dimers was carried out based on Symmetry-Adapted Perturbation Theory (SAPT) indicating that dispersive forces are dominant in the structure stabilization. The CPMD simulations were performed at 60 K and 300 K in vacuo and in the crystalline phase. The temperature influence on the bridged protons dynamics was studied and showed that the proton transfer phenomena were not observed at 60 K, but the frequent events were noticed at 300 K in both studied phases. The spectroscopic signatures derived from the CPMD were computed using Fourier transformation of autocorrelation function of atomic velocity for the whole molecule and bridged protons. The computed gas-phase IR spectra showed two regions with OH absorption that covers frequencies from 2500 cm−1 to 2800 cm−1 at 60 K and from 2350 cm−1 to 3250 cm−1 at 300 K for both bridged protons. In comparison, the solid state computed IR spectra revealed the environmental influence on the vibrational features. For each of them absorption regions were found between 2700–3100 cm−1 and 2400–2850 cm−1 at 60 K and 2300–3300 cm−1 and 2300–3200 cm−1 at 300 K respectively. Therefore, the CPMD study results indicated that there is a cooperation of intramolecular hydrogen bonds in Naphthazarin molecule.

Sign in / Sign up

Export Citation Format

Share Document