PNO++: Perturbed Pair Natural Orbitals for Coupled Cluster Linear Response Theory

2020 ◽  
Author(s):  
Ruhee D’Cunha ◽  
T. Daniel Crawford
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Coupled Cluster ◽  
Response Theory ◽  
Natural Orbitals

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 X-ray and UV Spectra of Glycine within Coupled Cluster Linear Response Theory

2019 ◽  
Vol 123 (45) ◽  
pp. 9701-9711 ◽  
Author(s):  
Rolf H. Myhre ◽  
Sonia Coriani ◽  
Henrik Koch
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Uv Spectra ◽  
Coupled Cluster ◽  
Response Theory ◽  
X Ray
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