These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
237 related articles for article (PubMed ID: 28679044)
21. Correlation consistent basis sets for actinides. II. The atoms Ac and Np-Lr. Feng R; Peterson KA J Chem Phys; 2017 Aug; 147(8):084108. PubMed ID: 28863538 [TBL] [Abstract][Full Text] [Related]
22. Contracted basis sets for density functional calculations: segmented versus general contraction. Jensen F J Chem Phys; 2005 Feb; 122(7):074111. PubMed ID: 15743225 [TBL] [Abstract][Full Text] [Related]
23. Unifying General and Segmented Contracted Basis Sets. Segmented Polarization Consistent Basis Sets. Jensen F J Chem Theory Comput; 2014 Mar; 10(3):1074-85. PubMed ID: 26580184 [TBL] [Abstract][Full Text] [Related]
24. Basis-set extensions for two-component spin-orbit treatments of heavy elements. Armbruster MK; Klopper W; Weigend F Phys Chem Chem Phys; 2006 Nov; 8(42):4862-5. PubMed ID: 17066175 [TBL] [Abstract][Full Text] [Related]
25. Segmented all-electron basis sets of triple zeta quality for the lanthanides: application to structure calculations of lanthanide monoxides. de Oliveira AZ; Ferreira IB; Campos CT; Jorge FE; Fantin PA J Mol Model; 2019 Jan; 25(2):38. PubMed ID: 30648221 [TBL] [Abstract][Full Text] [Related]
26. A new computational framework for spinor-based relativistic exact two-component calculations using contracted basis functions. Zhang C; Peterson KA; Dyall KG; Cheng L J Chem Phys; 2024 Aug; 161(5):. PubMed ID: 39087536 [TBL] [Abstract][Full Text] [Related]
27. An atomic mean-field spin-orbit approach within exact two-component theory for a non-perturbative treatment of spin-orbit coupling. Liu J; Cheng L J Chem Phys; 2018 Apr; 148(14):144108. PubMed ID: 29655325 [TBL] [Abstract][Full Text] [Related]
28. All-electron scalar relativistic basis sets for the elements Rb-Xe. Rolfes JD; Neese F; Pantazis DA J Comput Chem; 2020 Jul; 41(20):1842-1849. PubMed ID: 32484577 [TBL] [Abstract][Full Text] [Related]
29. Electron correlation within the relativistic no-pair approximation. Almoukhalalati A; Knecht S; Jensen HJ; Dyall KG; Saue T J Chem Phys; 2016 Aug; 145(7):074104. PubMed ID: 27544084 [TBL] [Abstract][Full Text] [Related]
30. Relativistic effects determined using the Douglas-Kroll contracted basis sets and correlation consistent basis sets with small-core relativistic pseudopotentials. Yockel S; Wilson AK J Chem Phys; 2005 May; 122(17):174310. PubMed ID: 15910035 [TBL] [Abstract][Full Text] [Related]
31. Contracted Gaussian basis sets for Douglas-Kroll-Hess calculations: Estimating scalar relativistic effects of some atomic and molecular properties. Jorge FE; Canal Neto A; Camiletti GG; Machado SF J Chem Phys; 2009 Feb; 130(6):064108. PubMed ID: 19222268 [TBL] [Abstract][Full Text] [Related]
32. Gaussian basis set of double zeta quality for atoms K through Kr: application in DFT calculations of molecular properties. Camiletti GG; Machado SF; Jorge FE J Comput Chem; 2008 Nov; 29(14):2434-44. PubMed ID: 18612996 [TBL] [Abstract][Full Text] [Related]
33. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the 4s, 5s, 6s, and 7s elements. Dyall KG J Phys Chem A; 2009 Nov; 113(45):12638-44. PubMed ID: 19670829 [TBL] [Abstract][Full Text] [Related]
34. Relativistic Segmented Correlation Consistent Basis Sets for the 5p and 6p Elements. Schoendorff G; Boatz JA J Phys Chem A; 2022 Jul; ():. PubMed ID: 35852220 [TBL] [Abstract][Full Text] [Related]
35. Compact and efficient basis sets of s- and p-block elements for model core potential method. Miyoshi E; Mori H; Hirayama R; Osanai Y; Noro T; Honda H; Klobukowski M J Chem Phys; 2005 Feb; 122(7):074104. PubMed ID: 15743218 [TBL] [Abstract][Full Text] [Related]
36. Consistent gaussian basis sets of double- and triple-zeta valence with polarization quality of the fifth period for solid-state calculations. Laun J; Vilela Oliveira D; Bredow T J Comput Chem; 2018 Jul; 39(19):1285-1290. PubMed ID: 29468714 [TBL] [Abstract][Full Text] [Related]
37. Auxiliary basis sets for density-fitting second-order Møller-Plesset perturbation theory: weighted core-valence correlation consistent basis sets for the 4d elements Y-Pd. Hill JG J Comput Chem; 2013 Sep; 34(25):2168-77. PubMed ID: 23828233 [TBL] [Abstract][Full Text] [Related]
38. Auxiliary basis sets for density fitting-MP2 calculations: Nonrelativistic triple-zeta all-electron correlation consistent basis sets for the 3d elements Sc-Zn. Hill JG; Platts JA J Chem Phys; 2008 Jan; 128(4):044104. PubMed ID: 18247927 [TBL] [Abstract][Full Text] [Related]
39. Quasi-Relativistic Calculation of EPR Franzke YJ; Yu JM J Chem Theory Comput; 2022 Apr; 18(4):2246-2266. PubMed ID: 35354319 [TBL] [Abstract][Full Text] [Related]
40. Relativistic Effects on Electron-Nucleus Hyperfine Coupling Studied with an Exact 2-Component (X2C) Hamiltonian. Autschbach J J Chem Theory Comput; 2017 Feb; 13(2):710-718. PubMed ID: 27973772 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]