scholarly journals Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions

2014 ◽  
Vol 10 (9) ◽  
pp. 3791-3799 ◽  
Author(s):  
Brina Brauer ◽  
Manoj K. Kesharwani ◽  
Jan M. L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Explicitly Correlated ◽  
Counterpoise Corrections

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Dissociation Energy ◽  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Iodine Species ◽  
Explicitly Correlated ◽  
High Level ◽  
Cluster Methods ◽  
Small Separation

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized. As in previous studies, we find that the most efficient way to obtain HLCs is to combine (T) from conventional CCSD(T) calculations with explicitly correlated CCSD-F12–MP2-F12 differences.</p>

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2018 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Basis Set ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Explicitly Correlated ◽  
Two Factors ◽  
High Level ◽  
Cluster Methods

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized; ; (n-1)sp subvalence correlation is much less important. The (n-1)d subvalence term is dominated by core-valence correlation; with the smaller cc-pVDZ-F12-PP and cc-pVTZ-F12-PP basis sets, basis set convergence for the core-core contribution becomes sufficiently erratic that it may compromise results overall. The two factors conspire to generate discrepancies of up to 0.9 kcal/mol (0.16 kcal/mol RMS) between the original X40x10 data and the present revision.</p>

scholarly journals The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory

2016 ◽  
Vol 18 (31) ◽  
pp. 20905-20925 ◽  
Author(s):  
Brina Brauer ◽  
Manoj K. Kesharwani ◽  
Sebastian Kozuch ◽  
Jan M. L. Martin
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Ab Initio Methods ◽  
Functional Theory ◽  
Explicitly Correlated

The S66x8 dataset for noncovalent interactions of biochemical relevance has been re-examined by means of CCSD(F12*)(T), DFT, and SAPT methods.

The X40x10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation

2018 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Nitai Sylvetsky ◽  
Debashree Manna ◽  
Jan M.L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Halogen Bonding ◽  
Basis Set ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Dissociation Energies ◽  
Explicitly Correlated ◽  
Two Factors ◽  
High Level ◽  
Cluster Methods

<p>We have re-evaluated the X40x10 benchmark for halogen bonding using conventional and explicitly correlated coupled cluster methods. For the aromatic dimers at small separation, improved CCSD(T)–MP2 “high-level corrections” (HLCs) cause substantial reductions in the dissociation energy. For the bromine and iodine species, (n-1)d subvalence correlation increases dissociation energies, and turns out to be more important for noncovalent interactions than is generally realized; ; (n-1)sp subvalence correlation is much less important. The (n-1)d subvalence term is dominated by core-valence correlation; with the smaller cc-pVDZ-F12-PP and cc-pVTZ-F12-PP basis sets, basis set convergence for the core-core contribution becomes sufficiently erratic that it may compromise results overall. The two factors conspire to generate discrepancies of up to 0.9 kcal/mol (0.16 kcal/mol RMS) between the original X40x10 data and the present revision.</p>

scholarly journals The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Other Hand ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level

<p>The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66x8 problem set in particular, and for accurate calculations on noncovalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.</p>

scholarly journals The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Final Version ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level

<p>[Final version of record available at http://dx.doi.org/10.1071/CH17588]</p><p>The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66x8 problem set in particular, and for accurate calculations on noncovalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.<br></p>

scholarly journals The S66 noncovalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit

2017 ◽  
Author(s):  
Manoj Kumar Kesharwani ◽  
Amir Karton ◽  
Nitai Sylvetsky ◽  
Jan M. L. Martin
Keyword(s):  
Noncovalent Interactions ◽  
Computational Cost ◽  
The Other ◽  
Basis Set ◽  
Basis Sets ◽  
Other Hand ◽  
Explicitly Correlated ◽  
Explicitly Correlated Methods ◽  
The One ◽  
High Level

<p>The S66 benchmark for noncovalent interactions has been re-evaluated using explicitly correlated methods with basis sets near the one-particle basis set limit. It is found that post-MP2 “high-level corrections” are treated adequately well using a combination of CCSD(F12*) with (aug-)cc-pVTZ-F12 basis sets on the one hand, and (T) extrapolated from conventional CCSD(T)/heavy-aug-cc-pV{D,T}Z on the other hand. Implications for earlier benchmarks on the larger S66x8 problem set in particular, and for accurate calculations on noncovalent interactions in general, are discussed. At a slight cost in accuracy, (T) can be considerably accelerated by using sano-V{D,T}Z+ basis sets, while half-counterpoise CCSD(F12*)(T)/cc-pVDZ-F12 offers the best compromise between accuracy and computational cost.<br></p>

Advancing the use of Voronoi–Dirichlet polyhedra to describe interactions in organic molecular crystal structures by the example of galunisertib polymorphs

CrystEngComm ◽  
2021 ◽  
Author(s):  
Viktor N. Serezhkin ◽  
Anton V. Savchenkov
Keyword(s):  
Crystal Structures ◽  
Molecular Crystal ◽  
Noncovalent Interactions ◽  
Organic Molecular Crystal ◽  
Universal Approach ◽  
Structure Properties

The universal approach for studying structure/properties relationships shows that every polymorph of galunisertib is characterized with unique noncovalent interactions.

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