346 related articles for article (PubMed ID: 17718600)
1. Gauge-origin independent calculation of magnetizabilities and rotational g tensors at the coupled-cluster level.
Gauss J; Ruud K; Kállay M
J Chem Phys; 2007 Aug; 127(7):074101. PubMed ID: 17718600
[TBL] [Abstract][Full Text] [Related]
2. Benchmarking density-functional-theory calculations of rotational g tensors and magnetizabilities using accurate coupled-cluster calculations.
Lutnaes OB; Teale AM; Helgaker T; Tozer DJ; Ruud K; Gauss J
J Chem Phys; 2009 Oct; 131(14):144104. PubMed ID: 19831430
[TBL] [Abstract][Full Text] [Related]
3. Calculation of electronic g-tensors using coupled cluster theory.
Gauss J; Kállay M; Neese F
J Phys Chem A; 2009 Oct; 113(43):11541-9. PubMed ID: 19848425
[TBL] [Abstract][Full Text] [Related]
4. Calculation of current densities using gauge-including atomic orbitals.
Jusélius J; Sundholm D; Gauss J
J Chem Phys; 2004 Sep; 121(9):3952-63. PubMed ID: 15332941
[TBL] [Abstract][Full Text] [Related]
5. Magnetizability and rotational g tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge-including atomic orbitals.
Loibl S; Schütz M
J Chem Phys; 2014 Jul; 141(2):024108. PubMed ID: 25028000
[TBL] [Abstract][Full Text] [Related]
6. Gauge-origin-independent magnetizabilities of solvated molecules using the polarizable continuum model.
Ferrighi L; Marchesan D; Ruud K; Frediani L; Coriani S
J Chem Phys; 2005 Nov; 123(20):204104. PubMed ID: 16351237
[TBL] [Abstract][Full Text] [Related]
7. Quantitative prediction of gas-phase 19F nuclear magnetic shielding constants.
Harding ME; Lenhart M; Auer AA; Gauss J
J Chem Phys; 2008 Jun; 128(24):244111. PubMed ID: 18601321
[TBL] [Abstract][Full Text] [Related]
8. Benchmarking density-functional theory calculations of NMR shielding constants and spin-rotation constants using accurate coupled-cluster calculations.
Teale AM; Lutnæs OB; Helgaker T; Tozer DJ; Gauss J
J Chem Phys; 2013 Jan; 138(2):024111. PubMed ID: 23320672
[TBL] [Abstract][Full Text] [Related]
9. Gauge invariant calculations of nuclear magnetic shielding constants using the continuous transformation of the origin of the current density approach. II. Density functional and coupled cluster theory.
Ligabue A; Sauer SP; Lazzeretti P
J Chem Phys; 2007 Apr; 126(15):154111. PubMed ID: 17461618
[TBL] [Abstract][Full Text] [Related]
10. Four-component relativistic theory for nuclear magnetic shielding: magnetically balanced gauge-including atomic orbitals.
Cheng L; Xiao Y; Liu W
J Chem Phys; 2009 Dec; 131(24):244113. PubMed ID: 20059060
[TBL] [Abstract][Full Text] [Related]
11. Calculation of origin-independent optical rotation tensor components in approximate time-dependent density functional theory.
Krykunov M; Autschbach J
J Chem Phys; 2006 Jul; 125(3):34102. PubMed ID: 16863339
[TBL] [Abstract][Full Text] [Related]
12. Coupled-cluster theory for atoms and molecules in strong magnetic fields.
Stopkowicz S; Gauss J; Lange KK; Tellgren EI; Helgaker T
J Chem Phys; 2015 Aug; 143(7):074110. PubMed ID: 26298118
[TBL] [Abstract][Full Text] [Related]
13. Analytic second derivatives in closed-shell coupled-cluster theory with spin-orbit coupling.
Wang F; Gauss J
J Chem Phys; 2009 Oct; 131(16):164113. PubMed ID: 19894933
[TBL] [Abstract][Full Text] [Related]
14. Efficient and accurate approximations to the local coupled cluster singles doubles method using a truncated pair natural orbital basis.
Neese F; Hansen A; Liakos DG
J Chem Phys; 2009 Aug; 131(6):064103. PubMed ID: 19691374
[TBL] [Abstract][Full Text] [Related]
15. The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals.
Shen J; Kou Z; Xu E; Li S
J Chem Phys; 2012 Jan; 136(4):044101. PubMed ID: 22299855
[TBL] [Abstract][Full Text] [Related]
16. Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD(T)R12 model.
Valeev EF; Daniel Crawford T
J Chem Phys; 2008 Jun; 128(24):244113. PubMed ID: 18601323
[TBL] [Abstract][Full Text] [Related]
17. Gauge origin independent calculations of nuclear magnetic shieldings in relativistic four-component theory.
Ilias M; Saue T; Enevoldsen T; Jensen HJ
J Chem Phys; 2009 Sep; 131(12):124119. PubMed ID: 19791864
[TBL] [Abstract][Full Text] [Related]
18. Gauge-origin-independent coupled cluster singles and doubles calculation of magnetic circular dichroism of azabenzenes and phosphabenzene using London orbitals.
Kjaergaard T; Jansík B; Jørgensen P; Coriani S; Michl J
J Phys Chem A; 2007 Nov; 111(44):11278-86. PubMed ID: 17518457
[TBL] [Abstract][Full Text] [Related]
19. First-principles calculation of electron spin-rotation tensors.
Tarczay G; Szalay PG; Gauss J
J Phys Chem A; 2010 Sep; 114(34):9246-52. PubMed ID: 20684654
[TBL] [Abstract][Full Text] [Related]
20. Coupled cluster with singles, doubles, and partial higher-order excitations based on the corresponding orbitals: the formulation and test applications for bond breaking processes.
Xu E; Shen J; Kou Z; Li S
J Chem Phys; 2010 Apr; 132(13):134110. PubMed ID: 20387924
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
