Complete basis set correlation energies. IV. The total correlation energy of the water molecule

1985 ◽  
Vol 83 (10) ◽  
pp. 5129-5134 ◽  
Author(s):  
G. A. Petersson ◽  
M. Braunstein
Keyword(s):  
Water Molecule ◽  
Correlation Energy ◽  
Basis Set ◽  
Total Correlation ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Set Correlation

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.

scholarly journals Density Functional Theory and Complete Basis Set Ab Initio Computational Study of Five-, Six-, Seven- and Eight-hydrogen Coordinated Carbon Cations

1999 ◽  
Vol 23 (8) ◽  
pp. 502-503
Author(s):  
Branko S. Jursic
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Computational Study ◽  
Basis Set ◽  
Functional Theory ◽  
Complete Basis ◽  
Complete Basis Set ◽  
High Level

High level ab initio and density functional theory studies are performed on highly protonated methane species.

Evaluation of integrals appearing in the hylleraasCI method by expanding 1/rij in terms of a complete basis set

1994 ◽  
Vol 52 (S28) ◽  
pp. 39-48 ◽  
Author(s):  
J. E. P�rez ◽  
H. H. Cuenya ◽  
F. S. Ortiz ◽  
R. H. Contreras ◽  
H. Grinberg ◽  
...  
Keyword(s):  
Basis Set ◽  
Complete Basis ◽  
Complete Basis Set
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