scholarly journals The analysis of NMR J-couplings of saturated and unsaturated compounds by the localized second order polarization propagator approach method

2012 ◽  
Vol 136 (17) ◽  
pp. 174115 ◽  
Author(s):  
Natalia Zarycz ◽  
Gustavo A. Aucar
Keyword(s):  
Second Order ◽  
Polarization Propagator ◽  
Unsaturated Compounds ◽  
Approach Method

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.

Quadratic Response Functions in a Second-Order Polarization Propagator Framework†

2005 ◽  
Vol 109 (50) ◽  
pp. 11618-11628 ◽  
Author(s):  
Jeppe Olsen ◽  
Poul Jørgensen ◽  
Trygve Helgaker ◽  
Jens Oddershede
Keyword(s):  
Second Order ◽  
Response Functions ◽  
Polarization Propagator ◽  
Quadratic Response

scholarly journals The Second-Order-Polarization-Propagator-Approximation (SOPPA) in a four-component spinor basis

2020 ◽  
Vol 152 (13) ◽  
pp. 134113 ◽  
Author(s):  
Anna Kristina Schnack-Petersen ◽  
Mats Simmermacher ◽  
Elke Fasshauer ◽  
Hans Jørgen Aa. Jensen ◽  
Stephan P. A. Sauer
Keyword(s):  
Second Order ◽  
Polarization Propagator ◽  
Spinor Basis ◽  
Component Spinor
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