scholarly journals Parameterization of a B3LYP Specific Correction for Noncovalent Interactions and Basis Set Superposition Error on a Gigantic Data Set of CCSD(T) Quality Noncovalent Interaction Energies

2011 ◽  
Vol 7 (3) ◽  
pp. 658-668 ◽  
Author(s):  
Severin T. Schneebeli ◽  
Arteum D. Bochevarov ◽  
Richard A. Friesner
Keyword(s):  
Noncovalent Interactions ◽  
Noncovalent Interaction ◽  
Basis Set ◽  
Interaction Energies ◽  
Data Set ◽  
Basis Set Superposition Error ◽  
Specific Correction

scholarly journals r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

2020 ◽  
Author(s):  
Stefan Grimme ◽  
Andreas Hansen ◽  
Sebastian Ehlert ◽  
Jan-Michael Mewes
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Chemical Space ◽  
Noncovalent Interactions ◽  
New Method ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Benchmark Database ◽  
The Cost ◽  
Conformational Energies

The recently proposed second revision of the SCAN meta-GGA density-functional approximation (DFA) {Furness et al., J. Phys. Chem. Lett. 2020, 11, 8208-8215, termed r<sup>2</sup>SCAN} is used to construct an efficient composite electronic-structure method termed r<sup>2</sup>SCAN-3c, expanding the "3c'' series (hybrid: HSE/PBEh-3c, GGA: B97-3c, HF: HF-3c) to themGGA level. To this end, the unaltered r<sup>2</sup>SCAN functional is combined with a tailor-made <br>triple-zeta Gaussian AO-basis as well as with refitted D4 and gCP corrections for London-dispersion and basis-set superposition error. The performance of the new method is evaluated for the GMTKN55 thermochemical database covering large parts of chemical space with about 1500 <br>data points, as well as additional benchmarks for noncovalent interactions, organometallic reactions, lattice energies of organic molecules and ices, as well as for the adsorption on polar salt and non-polar coinage-metal surfaces. These comprehensive tests reveal a spectacular performance and robustness of r<sup>2</sup>SCAN-3c for reaction energies and noncovalent interactions in molecular and periodic systems, as well as outstanding conformational energies, and consistent structures. At just one tenth of the cost, r<sup>2</sup>SCAN-3c provides one of the best results of all semi-local DFT/QZ methods ever tested for the GMTKN55 benchmark database. Specifically for reaction and conformational energies as well as for noncovalent interactions, the new method outperforms hybrid-DFT/QZ approaches, compared to which the computational savings are even larger (factor 100-1000).<br>In relation to other "3c'' methods, r<sup>2</sup>SCAN-3c by far surpasses the accuracy of its predecessor B97-3c at only about twice the cost. The perhaps most relevant remaining systematic deviation of r<sup>2</sup>SCAN-3c is due to self-interaction-error, owing to its mGGA nature. However, SIE is notably reduced compared to other (m)GGAs, as is demonstrated for several examples. After all, this remarkably efficient and robust method is chosen as our new group default, replacing previous low-level DFT and partially even expensive high-level methods in most standard applications for systems with up to several hundreds of atoms.<br><br>

scholarly journals r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

2020 ◽  
Author(s):  
Stefan Grimme ◽  
Andreas Hansen ◽  
Sebastian Ehlert ◽  
Jan-Michael Mewes
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Chemical Space ◽  
Noncovalent Interactions ◽  
New Method ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Benchmark Database ◽  
The Cost ◽  
Conformational Energies

The recently proposed second revision of the SCAN meta-GGA density-functional approximation (DFA) {Furness et al., J. Phys. Chem. Lett. 2020, 11, 8208-8215, termed r<sup>2</sup>SCAN} is used to construct an efficient composite electronic-structure method termed r<sup>2</sup>SCAN-3c, expanding the "3c'' series (hybrid: HSE/PBEh-3c, GGA: B97-3c, HF: HF-3c) to themGGA level. To this end, the unaltered r<sup>2</sup>SCAN functional is combined with a tailor-made <br>triple-zeta Gaussian AO-basis as well as with refitted D4 and gCP corrections for London-dispersion and basis-set superposition error. The performance of the new method is evaluated for the GMTKN55 thermochemical database covering large parts of chemical space with about 1500 <br>data points, as well as additional benchmarks for noncovalent interactions, organometallic reactions, lattice energies of organic molecules and ices, as well as for the adsorption on polar salt and non-polar coinage-metal surfaces. These comprehensive tests reveal a spectacular performance and robustness of r<sup>2</sup>SCAN-3c for reaction energies and noncovalent interactions in molecular and periodic systems, as well as outstanding conformational energies, and consistent structures. At just one tenth of the cost, r<sup>2</sup>SCAN-3c provides one of the best results of all semi-local DFT/QZ methods ever tested for the GMTKN55 benchmark database. Specifically for reaction and conformational energies as well as for noncovalent interactions, the new method outperforms hybrid-DFT/QZ approaches, compared to which the computational savings are even larger (factor 100-1000).<br>In relation to other "3c'' methods, r<sup>2</sup>SCAN-3c by far surpasses the accuracy of its predecessor B97-3c at only about twice the cost. The perhaps most relevant remaining systematic deviation of r<sup>2</sup>SCAN-3c is due to self-interaction-error, owing to its mGGA nature. However, SIE is notably reduced compared to other (m)GGAs, as is demonstrated for several examples. After all, this remarkably efficient and robust method is chosen as our new group default, replacing previous low-level DFT and partially even expensive high-level methods in most standard applications for systems with up to several hundreds of atoms.<br><br>

Calculating Interaction Energies Using First Principle Theories: Consideration of Basis Set Superposition Error and Fragment Relaxation

2007 ◽  
Vol 84 (7) ◽  
pp. 1225 ◽  
Author(s):  
Karl N. Kirschner ◽  
Jennifer B. Sorensen ◽  
J. Phillip Bowen
Keyword(s):  
Basis Set ◽  
First Principle ◽  
Interaction Energies ◽  
Basis Set Superposition Error

A systematic study on the basis set superposition error in the calculation of interaction energies of systems of biological interest

1989 ◽  
Vol 90 (11) ◽  
pp. 6361-6370 ◽  
Author(s):  
J. A. Sordo ◽  
T. L. Sordo ◽  
G. M. Fernández ◽  
R. Gomperts ◽  
S. Chin ◽  
...  
Keyword(s):  
Systematic Study ◽  
Basis Set ◽  
Interaction Energies ◽  
Basis Set Superposition Error ◽  
Biological Interest

scholarly journals Halogen Interactions in Halogenated Oxindoles: Crystallographic and Computational Investigations of Intermolecular Interactions

Molecules ◽  
2021 ◽  
Vol 26 (18) ◽  
pp. 5487
Author(s):  
Rodrigo A. Lemos Silva ◽  
Demetrio A. da Silva Filho ◽  
Megan E. Moberg ◽  
Ted M. Pappenfus ◽  
Daron E. Janzen
Keyword(s):  
Interaction Energy ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Basis Set ◽  
Interaction Energies ◽  
Functional Theory ◽  
Basis Set Superposition Error ◽  
Reduced Density Gradient ◽  
Moller Plesset ◽  
Reduced Density

X-ray structural determinations and computational studies were used to investigate halogen interactions in two halogenated oxindoles. Comparative analyses of the interaction energy and the interaction properties were carried out for Br···Br, C-H···Br, C-H···O and N-H···O interactions. Employing Møller–Plesset second-order perturbation theory (MP2) and density functional theory (DFT), the basis set superposition error (BSSE) corrected interaction energy (Eint(BSSE)) was determined using a supramolecular approach. The Eint(BSSE) results were compared with interaction energies obtained by Quantum Theory of Atoms in Molecules (QTAIM)-based methods. Reduced Density Gradient (RDG), QTAIM and Natural bond orbital (NBO) calculations provided insight into possible pathways for the intermolecular interactions examined. Comparative analysis employing the electron density at the bond critical points (BCP) and molecular electrostatic potential (MEP) showed that the interaction energies and the relative orientations of the monomers in the dimers may in part be understood in light of charge redistribution in these two compounds.

scholarly journals r2SCAN-3c: An Efficient “Swiss Army Knife” Composite Electronic-Structure Method

2020 ◽  
Author(s):  
Stefan Grimme ◽  
Andreas Hansen ◽  
Sebastian Ehlert ◽  
Jan-Michael Mewes
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
Chemical Space ◽  
Noncovalent Interactions ◽  
New Method ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Benchmark Database ◽  
The Cost ◽  
Conformational Energies

The recently proposed second revision of the SCAN meta-GGA density-functional approximation (DFA) {Furness et al., J. Phys. Chem. Lett. 2020, 11, 8208-8215, termed r<sup>2</sup>SCAN} is used to construct an efficient composite electronic-structure method termed r<sup>2</sup>SCAN-3c, expanding the "3c'' series (hybrid: HSE/PBEh-3c, GGA: B97-3c, HF: HF-3c) to themGGA level. To this end, the unaltered r<sup>2</sup>SCAN functional is combined with a tailor-made <br>triple-zeta Gaussian AO-basis as well as with refitted D4 and gCP corrections for London-dispersion and basis-set superposition error. The performance of the new method is evaluated for the GMTKN55 thermochemical database covering large parts of chemical space with about 1500 <br>data points, as well as additional benchmarks for noncovalent interactions, organometallic reactions, lattice energies of organic molecules and ices, as well as for the adsorption on polar salt and non-polar coinage-metal surfaces. These comprehensive tests reveal a spectacular performance and robustness of r<sup>2</sup>SCAN-3c for reaction energies and noncovalent interactions in molecular and periodic systems, as well as outstanding conformational energies, and consistent structures. At just one tenth of the cost, r<sup>2</sup>SCAN-3c provides one of the best results of all semi-local DFT/QZ methods ever tested for the GMTKN55 benchmark database. Specifically for reaction and conformational energies as well as for noncovalent interactions, the new method outperforms hybrid-DFT/QZ approaches, compared to which the computational savings are even larger (factor 100-1000).<br>In relation to other "3c'' methods, r<sup>2</sup>SCAN-3c by far surpasses the accuracy of its predecessor B97-3c at only about twice the cost. The perhaps most relevant remaining systematic deviation of r<sup>2</sup>SCAN-3c is due to self-interaction-error, owing to its mGGA nature. However, SIE is notably reduced compared to other (m)GGAs, as is demonstrated for several examples. After all, this remarkably efficient and robust method is chosen as our new group default, replacing previous low-level DFT and partially even expensive high-level methods in most standard applications for systems with up to several hundreds of atoms.<br><br>

Accurate evaluation of SCF and MP2 components of interaction energies. Complexes of HF, OH2, and NH3 with Li+

1988 ◽  
Vol 53 (10) ◽  
pp. 2214-2229 ◽  
Author(s):  
Małgorzata M. Szczęśniak ◽  
Steve Scheiner
Keyword(s):  
Point Charge ◽  
Basis Set ◽  
Basis Sets ◽  
Interaction Energies ◽  
Multipole Moments ◽  
Gaussian Basis Sets ◽  
Basis Set Superposition Error ◽  
Polarization Functions ◽  
Selection Of ◽  
Correlation Corrections

High-quality Gaussian basis sets of the well-tempered type, containing three sets of polarization functions on all atoms, are used to investigate the interaction of Li+ with HF, OH2, and NH3. These sets reproduce the SCF and MP2 energies of the various monomers very well and, moreover, accurately treat the multipole moments and polarizabilities of the monomers. When applied to the complexes, the sets are essentially free of primary and secondary basis set superposition error at the SCF level; MP2 extension effects are also completely negligible while basis set superposition effects are small but non-negligible. Analysis of the correlation corrections to the molecular properties, coupled with comparison of the interaction of the bases with a point charge, provides a straightforward explanation of correlation contributions to the interaction energy. Recommendations are provided to guide selection of basis sets for molecular interactions so as to avoid distortion of the various components.

scholarly journals Correction of the basis set superposition error in SCF and MP2 interaction energies. The water dimer

1986 ◽  
Vol 84 (11) ◽  
pp. 6328-6335 ◽  
Author(s):  
M. M. Szczȩśniak ◽  
Steve Scheiner
Keyword(s):  
Water Dimer ◽  
Basis Set ◽  
Interaction Energies ◽  
Basis Set Superposition Error

The effect of basis set superposition error on the convergence of interaction energies

2001 ◽  
Vol 106 (4) ◽  
pp. 301-313 ◽  
Author(s):  
Masao Masamura
Keyword(s):  
Basis Set ◽  
Interaction Energies ◽  
Basis Set Superposition Error
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