Natural bond orbital-based energy density analysis for correlated methods: Second-order Møller–Plesset perturbation and coupled-cluster singles and doubles

2008 ◽  
Vol 108 (8) ◽  
pp. 1316-1325 ◽  
Author(s):  
Yutaka Imamura ◽  
Takeshi Baba ◽  
Hiromi Nakai
Keyword(s):  
Energy Density ◽  
Natural Bond Orbital ◽  
Second Order ◽  
Coupled Cluster ◽  
Density Analysis ◽  
Moller Plesset

A Comparison of Møller-Plesset and Coupled Cluster Linear Response Theory Methods for the Calculation of Dipole Oscillator Strength Sum Rules and C6 Dispersion Coefficients

2008 ◽  
Vol 73 (11) ◽  
pp. 1415-1436 ◽  
Author(s):  
Ivana Paidarová ◽  
Stephan P. A. Sauer
Keyword(s):  
Oscillator Strength ◽  
Linear Response ◽  
Sum Rules ◽  
Linear Response Theory ◽  
Second Order ◽  
Coupled Cluster ◽  
Response Theory ◽  
Polarization Propagator ◽  
Dipole Oscillator ◽  
Moller Plesset

Four correlated linear response theory methods - the second order polarization propagator approximation (SOPPA), the second order polarization propagator approximation with coupled cluster singles and doubles amplitudes, SOPPA(CCSD), the CC2 and coupled cluster singles doubles (CCSD) linear response theory - were used to determine the dipole oscillator strength sum rules of the hydrogen halides HX (with X = F, Cl, Br and I) and the C6 dispersion coefficient for all pairs of interacting HX molecules via numerical integration of the Casimir-Polder formula. The dependence of the polarizabilities, their frequency dependence and the C6 coefficients on the level of correlation and the dependence of the C6 coefficients on the two intramolecular bond lengths were studied.

scholarly journals Developing effective electronic-only coupled-cluster and Møller–Plesset perturbation theories for the muonic molecules

2018 ◽  
Vol 20 (24) ◽  
pp. 16749-16760 ◽  
Author(s):  
Mohammad Goli ◽  
Shant Shahbazian
Keyword(s):  
Electronic Structure ◽  
Second Order ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Coupled Cluster ◽  
Moller Plesset

The coupled-cluster and the second order Møller–Plesset perturbation theories are extended within the context of the effective muon-specific electronic structure theory and applied computationally to the muoniated N-heterocyclic carbene/silylene/germylene and the muoniated triazolium cation.

Theoretical analysis of the (HNO)2, (HNO···HNS), and (HNS)2 dimers — A case of red and blue shifts of N–H stretching frequency

2010 ◽  
Vol 88 (8) ◽  
pp. 849-857 ◽  
Author(s):  
Nguyen Tien Trung ◽  
Tran Thanh Hue ◽  
Minh Tho Nguyen
Keyword(s):  
Hydrogen Bond ◽  
Quantum Chemical ◽  
Bond Formation ◽  
Blue Shift ◽  
Proton Donor ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Hydrogen Bond Formation ◽  
Length Contraction ◽  
Moller Plesset

The hydrogen-bonded interactions in the simple (HNZ)2 dimers, with Z = O and S, were investigated using quantum chemical calculations with the second-order Møller–Plesset perturbation (MP2), coupled-cluster with single, double (CCSD), and triple excitations (CCSD(T)) methods in conjunction with the 6-311++G(2d,2p), aug-cc-pVDZ, and aug-cc-pVTZ basis sets. Six-membered cyclic structures were found to be stable complexes for the dimers (HNO)2, (HNS)2, and (HNO–HNS). The pair (HNS)2 has the largest complexation energy (–11 kJ/mol), and (HNO)2 the smallest one (–9 kJ/mol). A bond length contraction and a frequency blue shift of the N–H bond simultaneously occur upon hydrogen bond formation of the N–H···S type, which has rarely been observed before. The stronger the intramolecular hyperconjugation and the lower the polarization of the X–H bond involved as proton donor in the hydrogen bond, the more predominant is the formation of a blue-shifting hydrogen bond.

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