Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2020 ◽  
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Organic Molecules ◽  
Energy Surface ◽  
Molecular Complexes ◽  
Data Sets ◽  
Interaction Energies ◽  
Data Set ◽  
Benchmark Data ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Covalent Interactions

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.

scholarly journals Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

2020 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Organic Molecules ◽  
Chemical Space ◽  
Data Sets ◽  
Data Set ◽  
Benchmark Data ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for non-covalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur and halogens up to iodine. It is again complemented by a set of dissociation curves, HB300SPX×10. The new data make it possible to analyze the transferability of the parametrization of e.g. dispersion corrections for DFT from simple organic molecules to a broader chemical space. The HB300SPX×10 has also been used for the extension of the parametrization of hydrogen-bonding corrections in the semiempirical PM6-D3H4X and DFTB3-D3H5 methods to additional elements.<br>

scholarly journals Non-Covalent Interactions Atlas Benchmark Data Sets 2: Hydrogen Bonding in an Extended Chemical Space

2020 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Organic Molecules ◽  
Chemical Space ◽  
Data Sets ◽  
Data Set ◽  
Benchmark Data ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas (www.nciatlas.org) aims to provide a new generation of benchmark data sets for non-covalent interactions. The HB300SPX data set presented here extends the coverage of hydrogen bonds to phosphorus, sulfur and halogens up to iodine. It is again complemented by a set of dissociation curves, HB300SPX×10. The new data make it possible to analyze the transferability of the parametrization of e.g. dispersion corrections for DFT from simple organic molecules to a broader chemical space. The HB300SPX×10 has also been used for the extension of the parametrization of hydrogen-bonding corrections in the semiempirical PM6-D3H4X and DFTB3-D3H5 methods to additional elements.<br>

scholarly journals Interactions between large molecules pose a puzzle for reference quantum mechanical methods

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Yasmine S. Al-Hamdani ◽  
Péter R. Nagy ◽  
Andrea Zen ◽  
Dennis Barton ◽  
Mihály Kállay ◽  
...  
Keyword(s):  
Experimental Information ◽  
Quantum Mechanical ◽  
Interaction Energies ◽  
Small Organic Molecules ◽  
Large Molecules ◽  
Reference Information ◽  
Mechanical Methods ◽  
Non Covalent Interactions ◽  
Semi Empirical ◽  
Covalent Interactions

AbstractQuantum-mechanical methods are used for understanding molecular interactions throughout the natural sciences. Quantum diffusion Monte Carlo (DMC) and coupled cluster with single, double, and perturbative triple excitations [CCSD(T)] are state-of-the-art trusted wavefunction methods that have been shown to yield accurate interaction energies for small organic molecules. These methods provide valuable reference information for widely-used semi-empirical and machine learning potentials, especially where experimental information is scarce. However, agreement for systems beyond small molecules is a crucial remaining milestone for cementing the benchmark accuracy of these methods. We show that CCSD(T) and DMC interaction energies are not consistent for a set of polarizable supramolecules. Whilst there is agreement for some of the complexes, in a few key systems disagreements of up to 8 kcal mol−1 remain. These findings thus indicate that more caution is required when aiming at reproducible non-covalent interactions between extended molecules.

Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

2021 ◽  
Vol 17 (3) ◽  
pp. 1548-1561
Author(s):  
Kristian Kříž ◽  
Martin Nováček ◽  
Jan Řezáč
Keyword(s):  
Data Sets ◽  
Benchmark Data ◽  
Non Covalent Interactions ◽  
Covalent Interactions

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

2019 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Basis Sets ◽  
Data Sets ◽  
Neutral Systems ◽  
Benchmark Data ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by ten-point dissociation curves (HB375x10, IHB100x10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The paper also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parameterization of semiempirical QM methods is also discussed.

scholarly journals Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

2022 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Chemical Space ◽  
Data Sets ◽  
Dft Methods ◽  
Data Set ◽  
Data Points ◽  
Comprehensive Test ◽  
Non Covalent Interactions ◽  
London Dispersion ◽  
Dissociation Curves ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas (www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides a thorough sampling of an extended chemical space, while the D442×10 set features dissociation curves for selected complexes. In total, they provide 5,178 new CCSD(T)/CBS data points of the highest quality. The new data have been combined with previous NCIA data sets in a comprehensive test of dispersion-corrected DFT methods, identifying the ones that achieve high accuracy in all types of non-covalent interactions in a broad chemical space. Additional tests of dispersion-corrected MP2 and semiempirical QM methods are also reported.

Non-Covalent Interactions Atlas Benchmark Data Sets: Hydrogen Bonding

2019 ◽  
Author(s):  
Jan Řezáč
Keyword(s):  
Hydrogen Bonding ◽  
Basis Sets ◽  
Data Sets ◽  
Neutral Systems ◽  
Benchmark Data ◽  
Wide Range ◽  
Non Covalent Interactions ◽  
Dissociation Curves ◽  
New Generation ◽  
Covalent Interactions

The Non-Covalent Interactions Atlas project (www.nciatlas.org) aims to cover a wide range of non-covalent interactions with a new generation of benchmark data sets. This paper presents the first two data sets focused on hydrogen bonding: HB375, featuring neutral systems, and IHB100 for ionic H-bonds. Both data sets are complemented by ten-point dissociation curves (HB375x10, IHB100x10). The interaction energies are extrapolated to the CCSD(T)/CBS limit from calculations in large basis sets. The paper also summarizes the design principles that will be used to construct the subsequent data sets in the series. The testing of DFT-D methods on the HB375 set has revealed interesting, previously unnoticed issues. The application of the new data to the testing and parameterization of semiempirical QM methods is also discussed.

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