Contracted basis sets for electrical property calculations derived from Second-order Møller-Plesset theory atomic natural orbitals

2000 ◽  
Vol 104 (5) ◽  
pp. 385-391
Author(s):  
Anthony J. Russell ◽  
Mark A. Spackman
Keyword(s):  
Electrical Property ◽  
Second Order ◽  
Basis Sets ◽  
Natural Orbitals ◽  
Atomic Natural Orbitals ◽  
Moller Plesset

Second-order Møller–Plesset calculations with dual basis sets

2003 ◽  
Vol 118 (21) ◽  
pp. 9497-9503 ◽  
Author(s):  
Krzysztof Wolinski ◽  
Peter Pulay
Keyword(s):  
Second Order ◽  
Basis Sets ◽  
Dual Basis ◽  
Moller Plesset

scholarly journals Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit

2017 ◽  
Vol 10 (2) ◽  
pp. 159-164
Author(s):  
Jaroslav Granatier
Keyword(s):  
Electron Correlation ◽  
Quantitative Agreement ◽  
Basis Set ◽  
Basis Sets ◽  
Natural Orbitals ◽  
Benchmark Data ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit ◽  
Atomic Natural Orbitals

AbstractRelativistic Atomic Natural Orbitals (ANO-RCC) are extrapolated to the complete basis set limit. ANO-RCC-VXZP (X = D, T, Q) basis sets were extrapolated using standard extrapolation techniques. Five noncovalent complexes, characterized by hydrogen, dispersion and halogen interactions, were chosen. Accurate description of the studied complexes is allowed only after the inclusion of electron correlation and large basis sets which have to include polarization and diffuse functions. Results are in quantitative agreement with the benchmark data obtained by standard aug-cc-pVXZ-DK (X = D, T, Q) basis sets considering chemical accuracy of ±1 kcal/mol.

A quantum approach to the mechanism of electrochemical reductions

1986 ◽  
Vol 64 (12) ◽  
pp. 2359-2364 ◽  
Author(s):  
Juan J. Novoa
Keyword(s):  
Total Energy ◽  
Electrochemical Reduction ◽  
Second Order ◽  
Basis Sets ◽  
Hartree Fock ◽  
Quantum Approach ◽  
Moller Plesset

Using the Hartree–Fock method and, in some cases, the second order Moller–Plesset perturbational method, with 4-31G, 4-31 + G, and 4-31 + G* basis sets, a first approach to the study of the mechanism of electrochemical reduction from formaldehyde to ethanol is presented. The total energy and optimized geometry of each of the molecules involved are also given. A proton–electron–proton–electron type mechanism is proposed.

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