Basis-set extrapolation of the correlation energy

2000 ◽  
Vol 113 (20) ◽  
pp. 8880-8887 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Correlation Energy ◽  
Basis Set ◽  
Basis Set Extrapolation

Machine-learned electron correlation model based on correlation energy density at complete basis set limit

2019 ◽  
Vol 151 (2) ◽  
pp. 024104 ◽  
Author(s):  
Takuro Nudejima ◽  
Yasuhiro Ikabata ◽  
Junji Seino ◽  
Takeshi Yoshikawa ◽  
Hiromi Nakai
Keyword(s):  
Energy Density ◽  
Electron Correlation ◽  
Correlation Energy ◽  
Basis Set ◽  
Correlation Model ◽  
Model Based ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

scholarly journals Accurate global potential energy surface for the ground state of CH2+ by extrapolation to the complete basis set limit

RSC Advances ◽  
2018 ◽  
Vol 8 (25) ◽  
pp. 13635-13642 ◽  
Author(s):  
Lu Guo ◽  
Hongyu Ma ◽  
Lulu Zhang ◽  
Yuzhi Song ◽  
Yongqing Li
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ground State ◽  
Energy Surface ◽  
Correlation Energy ◽  
Basis Set ◽  
Basis Sets ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

A full three-dimensional global potential energy surface is reported for the ground state of CH2+ by fitting accurate multireference configuration interaction energies calculated using aug-cc-pVQZ and aug-cc-pV5Z basis sets with extrapolation of the electron correlation energy to the complete basis set limit.

A Kinetic Study of Hydrocarbons Reactivity on Palladium Catalysts through a DFT Approach

2001 ◽  
Vol 677 ◽  
Author(s):  
Valeria Bertani ◽  
Carlo Cavallotti ◽  
Maurizio Masi ◽  
Sergio Carrá
Keyword(s):  
Kinetic Study ◽  
Palladium Catalysts ◽  
Density Functional ◽  
Flow Reactor ◽  
Correlation Energy ◽  
Plug Flow ◽  
Kinetic Scheme ◽  
Atomic Scale ◽  
Basis Set ◽  
Reactor Model

ABSTRACTPalladium clusters have been chosen to represent a typical supported heterogeneous catalyst and their interaction with hydrocarbons has been investigated theoretically. The calculations were performed through density functional theory and the Becke-Lee-Yang-Parr hybrid (B3LYP) functional was adopted to calculate exchange and correlation energy. An effective core potential basis set (ECP on core electrons and Dunning/Huzinaga on outer electrons) was found sufficiently accurate to reproduce experimental data. Clusters containing up to seven Pd atoms were considered and their interaction with hydrogen, methane and ethane and their fragments was analyzed and a kinetic study of the system was performed. Transition states structures and energies were calculated through quantum mechanics and kinetic constants were derived from a statistic thermodynamic approach. On the basis of such information, a kinetic model that accounts for ethane transformations. Finally the kinetic scheme was embedded in a plug flow reactor model and simulations were performed to test the validity of the developed mechanism. In this way information obtained at the atomic scale were adopted to study phenomena occurring on the much higher reactor scale.

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