516 related articles for article (PubMed ID: 27634245)
1. Basis set convergence of CCSD(T) equilibrium geometries using a large and diverse set of molecular structures.
Spackman PR; Jayatilaka D; Karton A
J Chem Phys; 2016 Sep; 145(10):104101. PubMed ID: 27634245
[TBL] [Abstract][Full Text] [Related]
2. 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]
3. Toward a W4-F12 approach: Can explicitly correlated and orbital-based ab initio CCSD(T) limits be reconciled?
Sylvetsky N; Peterson KA; Karton A; Martin JM
J Chem Phys; 2016 Jun; 144(21):214101. PubMed ID: 27276939
[TBL] [Abstract][Full Text] [Related]
4. 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]
5. Evaluation of density functional theory for a large and diverse set of organic and inorganic equilibrium structures.
Karton A; Spackman PR
J Comput Chem; 2021 Aug; 42(22):1590-1601. PubMed ID: 34121198
[TBL] [Abstract][Full Text] [Related]
6. Basis set convergence of explicitly correlated double-hybrid density functional theory calculations.
Karton A; Martin JM
J Chem Phys; 2011 Oct; 135(14):144119. PubMed ID: 22010710
[TBL] [Abstract][Full Text] [Related]
7. On the choice of the ab initio level of theory for potential energy surface developments.
Czakó G; Szabó I; Telekes H
J Phys Chem A; 2014 Jan; 118(3):646-54. PubMed ID: 24377787
[TBL] [Abstract][Full Text] [Related]
8. Efficient and automated computation of accurate molecular geometries using focal-point approximations to large-basis coupled-cluster theory.
Warden CE; Smith DGA; Burns LA; Bozkaya U; Sherrill CD
J Chem Phys; 2020 Mar; 152(12):124109. PubMed ID: 32241148
[TBL] [Abstract][Full Text] [Related]
9. An expanded calibration study of the explicitly correlated CCSD(T)-F12b method using large basis set standard CCSD(T) atomization energies.
Feller D; Peterson KA
J Chem Phys; 2013 Aug; 139(8):084110. PubMed ID: 24006977
[TBL] [Abstract][Full Text] [Related]
10. Systematically convergent basis sets for explicitly correlated wavefunctions: the atoms H, He, B-Ne, and Al-Ar.
Peterson KA; Adler TB; Werner HJ
J Chem Phys; 2008 Feb; 128(8):084102. PubMed ID: 18315028
[TBL] [Abstract][Full Text] [Related]
11. Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: the atoms B-Ne and Al-Ar.
Hill JG; Mazumder S; Peterson KA
J Chem Phys; 2010 Feb; 132(5):054108. PubMed ID: 20136306
[TBL] [Abstract][Full Text] [Related]
12. Post-CCSD(T) contributions to total atomization energies in multireference systems.
Karton A
J Chem Phys; 2018 Jul; 149(3):034102. PubMed ID: 30037238
[TBL] [Abstract][Full Text] [Related]
13. Effective basis set extrapolations for CCSDT, CCSDT(Q), and CCSDTQ correlation energies.
Karton A
J Chem Phys; 2020 Jul; 153(2):024102. PubMed ID: 32668917
[TBL] [Abstract][Full Text] [Related]
14. The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.
Sylvetsky N; Kesharwani MK; Martin JML
J Chem Phys; 2017 Oct; 147(13):134106. PubMed ID: 28987100
[TBL] [Abstract][Full Text] [Related]
15. Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.
Manna D; Kesharwani MK; Sylvetsky N; Martin JML
J Chem Theory Comput; 2017 Jul; 13(7):3136-3152. PubMed ID: 28530805
[TBL] [Abstract][Full Text] [Related]
16. Revisiting the Atomic Natural Orbital Approach for Basis Sets: Robust Systematic Basis Sets for Explicitly Correlated and Conventional Correlated ab initio Methods?
Neese F; Valeev EF
J Chem Theory Comput; 2011 Jan; 7(1):33-43. PubMed ID: 26606216
[TBL] [Abstract][Full Text] [Related]
17. Explicitly Correlated Double-Hybrid DFT: A Comprehensive Analysis of the Basis Set Convergence on the GMTKN55 Database.
Mehta N; Martin JML
J Chem Theory Comput; 2022 Oct; 18(10):5978-5991. PubMed ID: 36099641
[TBL] [Abstract][Full Text] [Related]
18. Computational Studies of Bridging Structures and Isomerism in Substituted Disilynes.
Serafin LM; Law MM; van Mourik T
J Chem Theory Comput; 2013 Jun; 9(6):2697-705. PubMed ID: 26583863
[TBL] [Abstract][Full Text] [Related]
19. Highly Accurate CCSDT(Q)/CBS Reaction Barrier Heights for a Diverse Set of Transition Structures: Basis Set Convergence and Cost-Effective Approaches for Estimating Post-CCSD(T) Contributions.
Karton A
J Phys Chem A; 2019 Aug; 123(31):6720-6732. PubMed ID: 31310530
[TBL] [Abstract][Full Text] [Related]
20. 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]
[Next] [New Search]
