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.
5. Perturbative calculation of spin-orbit splittings using the equation-of-motion ionization-potential coupled-cluster ansatz. Klein K; Gauss J J Chem Phys; 2008 Nov; 129(19):194106. PubMed ID: 19026044 [TBL] [Abstract][Full Text] [Related]
6. The barrier height of the F+H2 reaction revisited: coupled-cluster and multireference configuration-interaction benchmark calculations. Werner HJ; Kállay M; Gauss J J Chem Phys; 2008 Jan; 128(3):034305. PubMed ID: 18205496 [TBL] [Abstract][Full Text] [Related]
7. Closed-shell coupled-cluster theory with spin-orbit coupling. Wang F; Gauss J; van Wüllen C J Chem Phys; 2008 Aug; 129(6):064113. PubMed ID: 18715057 [TBL] [Abstract][Full Text] [Related]
8. (129)Xe chemical shift by the perturbational relativistic method: xenon fluorides. Lantto P; Vaara J J Chem Phys; 2007 Aug; 127(8):084312. PubMed ID: 17764253 [TBL] [Abstract][Full Text] [Related]
9. A modified ansatz for explicitly correlated coupled-cluster wave functions that is suitable for response theory. Köhn A J Chem Phys; 2009 Mar; 130(10):104104. PubMed ID: 19292520 [TBL] [Abstract][Full Text] [Related]
10. Second- and third-order triples and quadruples corrections to coupled-cluster singles and doubles in the ground and excited states. Shiozaki T; Hirao K; Hirata S J Chem Phys; 2007 Jun; 126(24):244106. PubMed ID: 17614536 [TBL] [Abstract][Full Text] [Related]
11. Implementation of transition moments between excited states in the approximate coupled-cluster singles and doubles model. Pabst M; Köhn A J Chem Phys; 2008 Dec; 129(21):214101. PubMed ID: 19063538 [TBL] [Abstract][Full Text] [Related]
12. Accurate benchmark calculation of the reaction barrier height for hydrogen abstraction by the hydroperoxyl radical from methane. Implications for C(n)H(2n+2) where n = 2 --> 4. Aguilera-Iparraguirre J; Curran HJ; Klopper W; Simmie JM J Phys Chem A; 2008 Jul; 112(30):7047-54. PubMed ID: 18610940 [TBL] [Abstract][Full Text] [Related]
13. 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]
14. Improving upon the accuracy for doubly excited states within the coupled cluster singles and doubles theory. Kuś T; Bartlett RJ J Chem Phys; 2009 Sep; 131(12):124310. PubMed ID: 19791884 [TBL] [Abstract][Full Text] [Related]
15. Analytic gradients for the state-specific multireference coupled cluster singles and doubles model. Prochnow E; Evangelista FA; Schaefer HF; Allen WD; Gauss J J Chem Phys; 2009 Aug; 131(6):064109. PubMed ID: 19691380 [TBL] [Abstract][Full Text] [Related]
16. Electronic structures and bonding of CeF: a frozen-core four-component relativistic configuration interaction study. Wasada-Tsutsui Y; Watanabe Y; Tatewaki H J Phys Chem A; 2007 Sep; 111(36):8877-83. PubMed ID: 17705453 [TBL] [Abstract][Full Text] [Related]