scholarly journals Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory: Correlation consistent basis sets for the 5d elements Hf-Pt

2011 ◽  
Vol 135 (4) ◽  
pp. 044105 ◽  
Author(s):  
J. Grant Hill
Keyword(s):  
Perturbation Theory ◽  
Second Order ◽  
Basis Sets ◽  
Density Fitting ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Quantum chemistry computations of properties of acrylamide dimers

2014 ◽  
Vol 1709 ◽  
Author(s):  
Yi-Siang Wang ◽  
Yi-De Lin ◽  
Sheng D. Chao
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Density Functional ◽  
Basis Sets ◽  
Medium Size ◽  
Functional Theory ◽  
Equilibrium Configurations ◽  
Correlation Consistent ◽  
Consistent Basis ◽  
Moller Plesset

ABSTRACTIntermolecular interaction potentials of the acrylamide dimer in 12 equilibrium configurations have been calculated using the second-order Møller-Plesset (MP2) perturbation theory. We have employed Pople’s medium size basis sets [up to 6-311++G(3df,2p)] and Dunning’s correlation consistent basis sets (up to aug-cc-pVTZ). We have also carried out density functional theory (DFT) type calculations and compared the results with those calculated with the MP2 theory.

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