323 related articles for article (PubMed ID: 19569658)
21. General orbital invariant MP2-F12 theory.
Werner HJ; Adler TB; Manby FR
J Chem Phys; 2007 Apr; 126(16):164102. PubMed ID: 17477584
[TBL] [Abstract][Full Text] [Related]
22. Variational, V-representable, and variable-occupation-number perturbation theories.
Dunlap BI
J Chem Phys; 2008 Dec; 129(24):244109. PubMed ID: 19123497
[TBL] [Abstract][Full Text] [Related]
23. The ground and excited states of polyenyl radicals C2n-1H2n + 1 (n = 2-13): a valence bond study.
Luo Y; Song L; Wu W; Danovich D; Shaik S
Chemphyschem; 2004 Apr; 5(4):515-28. PubMed ID: 15139226
[TBL] [Abstract][Full Text] [Related]
24. Role of Hartree-Fock and Kohn-Sham orbitals in the basis set superposition error for systems linked by hydrogen bonds.
Garza J; Ramírez JZ; Vargas R
J Phys Chem A; 2005 Feb; 109(4):643-51. PubMed ID: 16833391
[TBL] [Abstract][Full Text] [Related]
25. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.
Herbert JM; Head-Gordon M
Phys Chem Chem Phys; 2006 Jan; 8(1):68-78. PubMed ID: 16482246
[TBL] [Abstract][Full Text] [Related]
26. Quasi-degenerate perturbation theory with general multiconfiguration self-consistent field reference functions.
Nakano H; Uchiyama R; Hirao K
J Comput Chem; 2002 Sep; 23(12):1166-75. PubMed ID: 12116386
[TBL] [Abstract][Full Text] [Related]
27. A hybrid scheme for the resolution-of-the-identity approximation in second-order Møller-Plesset linear-r(12) perturbation theory.
Klopper W
J Chem Phys; 2004 Jun; 120(23):10890-5. PubMed ID: 15268119
[TBL] [Abstract][Full Text] [Related]
28. Atomic partitioning of the dissociation energy of the P-O(H) bond in hydrogen phosphate anion (HPO4(2-)): disentangling the effect of Mg2+.
Matta CF; Arabi AA; Keith TA
J Phys Chem A; 2007 Sep; 111(36):8864-72. PubMed ID: 17713891
[TBL] [Abstract][Full Text] [Related]
29. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. I. Hamiltonian matrix elements between internally contracted excited valence bond wave functions.
Chen Z; Chen X; Wu W
J Chem Phys; 2013 Apr; 138(16):164119. PubMed ID: 23635123
[TBL] [Abstract][Full Text] [Related]
30. Barriers of hydrogen abstraction vs halogen exchange: an experimental manifestation of charge-shift bonding.
Hiberty PC; Megret C; Song L; Wu W; Shaik S
J Am Chem Soc; 2006 Mar; 128(9):2836-43. PubMed ID: 16506761
[TBL] [Abstract][Full Text] [Related]
31. Valence bond calculations of hydrogen transfer reactions: a general predictive pattern derived from theory.
Su P; Song L; Wu W; Hiberty PC; Shaik S
J Am Chem Soc; 2004 Oct; 126(41):13539-49. PubMed ID: 15479111
[TBL] [Abstract][Full Text] [Related]
32. An efficient algorithm for energy gradients and orbital optimization in valence bond theory.
Song L; Song J; Mo Y; Wu W
J Comput Chem; 2009 Feb; 30(3):399-406. PubMed ID: 18629879
[TBL] [Abstract][Full Text] [Related]
33. Molecule intrinsic minimal basis sets. I. Exact resolution of ab initio optimized molecular orbitals in terms of deformed atomic minimal-basis orbitals.
Lu WC; Wang CZ; Schmidt MW; Bytautas L; Ho KM; Ruedenberg K
J Chem Phys; 2004 Feb; 120(6):2629-37. PubMed ID: 15268406
[TBL] [Abstract][Full Text] [Related]
34. Nonorthogonal orbital based N-body reduced density matrices and their applications to valence bond theory. IV. The automatic implementation of the Hessian based VBSCF method.
Chen X; Chen Z; Wu W
J Chem Phys; 2014 Nov; 141(19):194113. PubMed ID: 25416880
[TBL] [Abstract][Full Text] [Related]
35. Understanding glycine conformation through molecular orbitals.
Falzon CT; Wang F
J Chem Phys; 2005 Dec; 123(21):214307. PubMed ID: 16356048
[TBL] [Abstract][Full Text] [Related]
36. Second-order Møller-Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set.
Marsman M; Grüneis A; Paier J; Kresse G
J Chem Phys; 2009 May; 130(18):184103. PubMed ID: 19449904
[TBL] [Abstract][Full Text] [Related]
37. Lewis-based valence bond scheme: application to the allyl cation.
Linares M; Braïda B; Humbel S
J Phys Chem A; 2006 Feb; 110(7):2505-9. PubMed ID: 16480311
[TBL] [Abstract][Full Text] [Related]
38. Local explicitly correlated second-order Møller-Plesset perturbation theory with pair natural orbitals.
Tew DP; Helmich B; Hättig C
J Chem Phys; 2011 Aug; 135(7):074107. PubMed ID: 21861556
[TBL] [Abstract][Full Text] [Related]
39. Quadratically convergent algorithm for orbital optimization in the orbital-optimized coupled-cluster doubles method and in orbital-optimized second-order Møller-Plesset perturbation theory.
Bozkaya U; Turney JM; Yamaguchi Y; Schaefer HF; Sherrill CD
J Chem Phys; 2011 Sep; 135(10):104103. PubMed ID: 21932872
[TBL] [Abstract][Full Text] [Related]
40. Efficient evaluation of triple excitations in symmetry-adapted perturbation theory via second-order Møller-Plesset perturbation theory natural orbitals.
Hohenstein EG; Sherrill CD
J Chem Phys; 2010 Sep; 133(10):104107. PubMed ID: 20849164
[TBL] [Abstract][Full Text] [Related]
[Previous] [Next] [New Search]
