scholarly journals Second order Møller-Plesset and coupled cluster singles and doubles methods with complex basis functions for resonances in electron-molecule scattering

2017 ◽  
Vol 146 (23) ◽  
pp. 234107 ◽  
Author(s):  
Alec F. White ◽  
Evgeny Epifanovsky ◽  
C. William McCurdy ◽  
Martin Head-Gordon
Keyword(s):  
Second Order ◽  
Basis Functions ◽  
Coupled Cluster ◽  
Molecule Scattering ◽  
Moller Plesset ◽  
Complex Basis

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.

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