154 related articles for article (PubMed ID: 15638642)
1. The extrapolation of one-electron basis sets in electronic structure calculations: how it should work and how it can be made to work.
Schwenke DW
J Chem Phys; 2005 Jan; 122(1):14107. PubMed ID: 15638642
[TBL] [Abstract][Full Text] [Related]
2. Extrapolating to the one-electron basis-set limit in electronic structure calculations.
Varandas AJ
J Chem Phys; 2007 Jun; 126(24):244105. PubMed ID: 17614535
[TBL] [Abstract][Full Text] [Related]
3. 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]
4. 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]
5. Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell pi-conjugated systems.
Champagne B; Botek E; Nakano M; Nitta T; Yamaguchi K
J Chem Phys; 2005 Mar; 122(11):114315. PubMed ID: 15839724
[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. On the effectiveness of CCSD(T) complete basis set extrapolations for atomization energies.
Feller D; Peterson KA; Hill JG
J Chem Phys; 2011 Jul; 135(4):044102. PubMed ID: 21806085
[TBL] [Abstract][Full Text] [Related]
8. Extrapolation of electron correlation energies to finite and complete basis set targets.
Bakowies D
J Chem Phys; 2007 Aug; 127(8):084105. PubMed ID: 17764227
[TBL] [Abstract][Full Text] [Related]
9. Explicitly correlated combined coupled-cluster and perturbation methods.
Shiozaki T; Valeev EF; Hirata S
J Chem Phys; 2009 Jul; 131(4):044118. PubMed ID: 19655848
[TBL] [Abstract][Full Text] [Related]
10. Accurate ab initio binding energies of alkaline earth metal clusters.
Lee JS
J Phys Chem A; 2005 Dec; 109(51):11927-32. PubMed ID: 16366644
[TBL] [Abstract][Full Text] [Related]
11. 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]
12. Benchmarks of improved complete basis set extrapolation schemes designed for standard CCSD(T) atomization energies.
Feller D
J Chem Phys; 2013 Feb; 138(7):074103. PubMed ID: 23444993
[TBL] [Abstract][Full Text] [Related]
13. Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation.
Valeev EF
Phys Chem Chem Phys; 2008 Jan; 10(1):106-13. PubMed ID: 18075688
[TBL] [Abstract][Full Text] [Related]
14. Vibrational coupled cluster theory with full two-mode and approximate three-mode couplings: the VCC[2pt3] model.
Seidler P; Matito E; Christiansen O
J Chem Phys; 2009 Jul; 131(3):034115. PubMed ID: 19624189
[TBL] [Abstract][Full Text] [Related]
15. 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]
16. Determining the energy gap between the cis and trans isomers of HO3- using geometry optimization within the anti-Hermitian contracted Schrödinger and coupled cluster methods.
Mazziotti DA
J Phys Chem A; 2007 Dec; 111(49):12635-40. PubMed ID: 17997537
[TBL] [Abstract][Full Text] [Related]
17. Extrapolating potential energy surfaces by scaling electron correlation: isomerization of bicyclobutane to butadiene.
Lutz JJ; Piecuch P
J Chem Phys; 2008 Apr; 128(15):154116. PubMed ID: 18433199
[TBL] [Abstract][Full Text] [Related]
18. Isomers of Au8.
Olson RM; Gordon MS
J Chem Phys; 2007 Jun; 126(21):214310. PubMed ID: 17567199
[TBL] [Abstract][Full Text] [Related]
19. Coupled-cluster dynamic polarizabilities including triple excitations.
Hammond JR; de Jong WA; Kowalski K
J Chem Phys; 2008 Jun; 128(22):224102. PubMed ID: 18554001
[TBL] [Abstract][Full Text] [Related]
20. Basis-set extrapolation techniques for the accurate calculation of molecular equilibrium geometries using coupled-cluster theory.
Heckert M; Kállay M; Tew DP; Klopper W; Gauss J
J Chem Phys; 2006 Jul; 125(4):44108. PubMed ID: 16942135
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]