751 related articles for article (PubMed ID: 22112061)
1. Basis set convergence of the coupled-cluster correction, δ(MP2)(CCSD(T)): best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases.
Marshall MS; Burns LA; Sherrill CD
J Chem Phys; 2011 Nov; 135(19):194102. PubMed ID: 22112061
[TBL] [Abstract][Full Text] [Related]
2. Basis set dependence of higher-order correlation effects in π-type interactions.
Carrell EJ; Thorne CM; Tschumper GS
J Chem Phys; 2012 Jan; 136(1):014103. PubMed ID: 22239765
[TBL] [Abstract][Full Text] [Related]
3. Approximations to complete basis set-extrapolated, highly correlated non-covalent interaction energies.
Mackie ID; DiLabio GA
J Chem Phys; 2011 Oct; 135(13):134318. PubMed ID: 21992316
[TBL] [Abstract][Full Text] [Related]
4. Calculations on noncovalent interactions and databases of benchmark interaction energies.
Hobza P
Acc Chem Res; 2012 Apr; 45(4):663-72. PubMed ID: 22225511
[TBL] [Abstract][Full Text] [Related]
5. Extrapolating MP2 and CCSD explicitly correlated correlation energies to the complete basis set limit with first and second row correlation consistent basis sets.
Hill JG; Peterson KA; Knizia G; Werner HJ
J Chem Phys; 2009 Nov; 131(19):194105. PubMed ID: 19929044
[TBL] [Abstract][Full Text] [Related]
6. Benchmark theoretical study of the π-π binding energy in the benzene dimer.
Miliordos E; Aprà E; Xantheas SS
J Phys Chem A; 2014 Sep; 118(35):7568-78. PubMed ID: 24761749
[TBL] [Abstract][Full Text] [Related]
7. Improving "Silver-Standard" Benchmark Interaction Energies with Bond Functions.
Dutta NN; Patkowski K
J Chem Theory Comput; 2018 Jun; 14(6):3053-3070. PubMed ID: 29772176
[TBL] [Abstract][Full Text] [Related]
8. Highly accurate CCSD(T) and DFT-SAPT stabilization energies of H-bonded and stacked structures of the uracil dimer.
Pitonák M; Riley KE; Neogrády P; Hobza P
Chemphyschem; 2008 Aug; 9(11):1636-44. PubMed ID: 18574830
[TBL] [Abstract][Full Text] [Related]
9. True stabilization energies for the optimal planar hydrogen-bonded and stacked structures of guanine...cytosine, adenine...thymine, and their 9- and 1-methyl derivatives: complete basis set calculations at the MP2 and CCSD(T) levels and comparison with experiment.
Jurecka P; Hobza P
J Am Chem Soc; 2003 Dec; 125(50):15608-13. PubMed ID: 14664608
[TBL] [Abstract][Full Text] [Related]
10. Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs.
Jurecka P; Sponer J; Cerný J; Hobza P
Phys Chem Chem Phys; 2006 May; 8(17):1985-93. PubMed ID: 16633685
[TBL] [Abstract][Full Text] [Related]
11. On the accuracy of explicitly correlated coupled-cluster interaction energies--have orbital results been beaten yet?
Patkowski K
J Chem Phys; 2012 Jul; 137(3):034103. PubMed ID: 22830679
[TBL] [Abstract][Full Text] [Related]
12. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
Chen JL; Sun T; Wang YB; Wang W
J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
[TBL] [Abstract][Full Text] [Related]
13. Basis set consistent revision of the S22 test set of noncovalent interaction energies.
Takatani T; Hohenstein EG; Malagoli M; Marshall MS; Sherrill CD
J Chem Phys; 2010 Apr; 132(14):144104. PubMed ID: 20405982
[TBL] [Abstract][Full Text] [Related]
14. Estimated MP2 and CCSD(T) interaction energies of n-alkane dimers at the basis set limit: comparison of the methods of Helgaker et al. and Feller.
Tsuzuki S; Honda K; Uchimaru T; Mikami M
J Chem Phys; 2006 Mar; 124(11):114304. PubMed ID: 16555885
[TBL] [Abstract][Full Text] [Related]
15. Performance of spin-component-scaled Møller-Plesset theory (SCS-MP2) for potential energy curves of noncovalent interactions.
Takatani T; David Sherrill C
Phys Chem Chem Phys; 2007 Dec; 9(46):6106-14. PubMed ID: 18167585
[TBL] [Abstract][Full Text] [Related]
16. An ab initio benchmark study of hydrogen bonded formamide dimers.
Frey JA; Leutwyler S
J Phys Chem A; 2006 Nov; 110(45):12512-8. PubMed ID: 17091957
[TBL] [Abstract][Full Text] [Related]
17. Ab initio study of hydrogen-bond formation between aliphatic and phenolic hydroxy groups and selected amino acid side chains.
Nagy PI; Erhardt PW
J Phys Chem A; 2008 May; 112(18):4342-54. PubMed ID: 18373368
[TBL] [Abstract][Full Text] [Related]
18. Importance and Reliability of Small Basis Set CCSD(T) Corrections to MP2 Binding and Relative Energies of Water Clusters.
Temelso B; Renner CR; Shields GC
J Chem Theory Comput; 2015 Apr; 11(4):1439-48. PubMed ID: 26574355
[TBL] [Abstract][Full Text] [Related]
19. Variational formulation of perturbative explicitly-correlated coupled-cluster methods.
Torheyden M; Valeev EF
Phys Chem Chem Phys; 2008 Jun; 10(23):3410-20. PubMed ID: 18535724
[TBL] [Abstract][Full Text] [Related]
20. Prediction of Reaction Barriers and Thermochemical Properties with Explicitly Correlated Coupled-Cluster Methods: A Basis Set Assessment.
Zhang J; Valeev EF
J Chem Theory Comput; 2012 Sep; 8(9):3175-86. PubMed ID: 26605729
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
