CBS extrapolation in electronic structure pushed to the end: a revival of minimal and sub-minimal basis sets

2018 ◽  
Vol 20 (34) ◽  
pp. 22084-22098 ◽  
Author(s):  
A. J. C. Varandas
Keyword(s):  
Electronic Structure ◽  
Basis Set ◽  
Basis Sets ◽  
Minimal Basis ◽  
Complete Basis ◽  
Complete Basis Set

The complete basis set (CBS) limit is secluded in calculations of electronic structure, and hence CBS extrapolation draws immediate attention.

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 Magnetic properties with multiwavelets and DFT: the complete basis set limit achieved

2016 ◽  
Vol 18 (31) ◽  
pp. 21145-21161 ◽  
Author(s):  
Stig Rune Jensen ◽  
Tor Flå ◽  
Dan Jonsson ◽  
Rune Sørland Monstad ◽  
Kenneth Ruud ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Plane Waves ◽  
Basis Set ◽  
Basis Sets ◽  
Attractive Alternative ◽  
Gaussian Type ◽  
Complete Basis ◽  
Complete Basis Set ◽  
Complete Basis Set Limit

Multiwavelets are emerging as an attractive alternative to traditional basis sets such as Gaussian-type orbitals and plane waves.

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.

Some Formal Aspects of the Theory of Intermolecular Interactions and of the BSSE Problem

2008 ◽  
Vol 73 (11) ◽  
pp. 1391-1414 ◽  
Author(s):  
István Mayer
Keyword(s):  
Intermolecular Interactions ◽  
A Priori ◽  
Basis Set ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Potential Surfaces ◽  
Expectation Value ◽  
Complete Basis ◽  
Complete Basis Set ◽  
The Individual

Some results of mathematical character concerning the theory of intermolecular interactions and the BSSE problem are presented. It is shown that the concept of complete basis set may be introduced for intermolecular potential surfaces only by considering explicitly the limiting process in which the basis sets of both monomers approach completeness simultaneously. That does not lead to any overcompleteness problem if we do not postulate the existence of two complete basis sets from the outset. The intimate connection between the BSSE and the differences of some biorthogonal integrals and their "original" counterparts is also discussed. The operator of BSSE is given in terms of such differences. It is shown that in a special case, when only the overlap of the occupied orbitals is considered, the "bi-expectation" value of the energy coincides with the conventional expectation value for the single determinant wave function built up of the unperturbed orbitals of the individual monomers. It is discussed, by using a model of the biorthogonal perturbation theory, why the conceptually fully different a priori (CHA) and a posteriori (CP) schemes of BSSE correction usually give very close numerical results. (The necessary biorthogonal perturbation formalism is developed in the Appendices.) The results give justification for the additivity assumptions inherent in the CP method.

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