186 related articles for article (PubMed ID: 28147513)
1. The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method.
Kjærgaard T
J Chem Phys; 2017 Jan; 146(4):044103. PubMed ID: 28147513
[TBL] [Abstract][Full Text] [Related]
2. Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.
Wang YM; Hättig C; Reine S; Valeev E; Kjærgaard T; Kristensen K
J Chem Phys; 2016 May; 144(20):204112. PubMed ID: 27250284
[TBL] [Abstract][Full Text] [Related]
3. The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient.
Bykov D; Kristensen K; Kjærgaard T
J Chem Phys; 2016 Jul; 145(2):024106. PubMed ID: 27421396
[TBL] [Abstract][Full Text] [Related]
4. Efficient linear-scaling second-order Møller-Plesset perturbation theory: The divide-expand-consolidate RI-MP2 model.
Baudin P; Ettenhuber P; Reine S; Kristensen K; Kjærgaard T
J Chem Phys; 2016 Feb; 144(5):054102. PubMed ID: 26851903
[TBL] [Abstract][Full Text] [Related]
5. The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2).
Bykov D; Kjaergaard T
J Comput Chem; 2017 Feb; 38(4):228-237. PubMed ID: 27925252
[TBL] [Abstract][Full Text] [Related]
6. Molecular gradient for second-order Møller-Plesset perturbation theory using the divide-expand-consolidate (DEC) scheme.
Kristensen K; Jørgensen P; Jansík B; Kjærgaard T; Reine S
J Chem Phys; 2012 Sep; 137(11):114102. PubMed ID: 22998244
[TBL] [Abstract][Full Text] [Related]
7. Cholesky-decomposed densities in Laplace-based second-order Møller-Plesset perturbation theory.
Zienau J; Clin L; Doser B; Ochsenfeld C
J Chem Phys; 2009 May; 130(20):204112. PubMed ID: 19485442
[TBL] [Abstract][Full Text] [Related]
8. Resolution-of-the-identity second-order Møller-Plesset perturbation theory with complex basis functions: Benchmark calculations and applications to strong-field ionization of polyacenes.
Hernández Vera M; Jagau TC
J Chem Phys; 2020 May; 152(17):174103. PubMed ID: 32384845
[TBL] [Abstract][Full Text] [Related]
9. Resolution of the identity atomic orbital Laplace transformed second order Møller-Plesset theory for nonconducting periodic systems.
Izmaylov AF; Scuseria GE
Phys Chem Chem Phys; 2008 Jun; 10(23):3421-9. PubMed ID: 18535725
[TBL] [Abstract][Full Text] [Related]
10. Application of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation to periodic systems.
Katouda M; Nagase S
J Chem Phys; 2010 Nov; 133(18):184103. PubMed ID: 21073209
[TBL] [Abstract][Full Text] [Related]
11. Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.
Kobayashi M; Akama T; Nakai H
J Chem Phys; 2006 Nov; 125(20):204106. PubMed ID: 17144689
[TBL] [Abstract][Full Text] [Related]
12. Divide-Expand-Consolidate Second-Order Møller-Plesset Theory with Periodic Boundary Conditions.
Rebolini E; Baardsen G; Hansen AS; Leikanger KR; Pedersen TB
J Chem Theory Comput; 2018 May; 14(5):2427-2438. PubMed ID: 29554431
[TBL] [Abstract][Full Text] [Related]
13. Multilayer Divide-Expand-Consolidate Coupled-Cluster Method: Demonstrative Calculations of the Adsorption Energy of Carbon Dioxide in the Mg-MOF-74 Metal-Organic Framework.
Barnes AL; Bykov D; Lyakh DI; Straatsma TP
J Phys Chem A; 2019 Oct; 123(40):8734-8743. PubMed ID: 31512869
[TBL] [Abstract][Full Text] [Related]
14. 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]
15. Energy-based automatic determination of buffer region in the divide-and-conquer second-order Møller-Plesset perturbation theory.
Fujimori T; Kobayashi M; Taketsugu T
J Comput Chem; 2021 Apr; 42(9):620-629. PubMed ID: 33534916
[TBL] [Abstract][Full Text] [Related]
16. A Resolution-Of-The-Identity Implementation of the Local Triatomics-In-Molecules Model for Second-Order Møller-Plesset Perturbation Theory with Application to Alanine Tetrapeptide Conformational Energies.
DiStasio RA; Jung Y; Head-Gordon M
J Chem Theory Comput; 2005 Sep; 1(5):862-76. PubMed ID: 26641903
[TBL] [Abstract][Full Text] [Related]
17. An atomic orbital-based reformulation of energy gradients in second-order Møller-Plesset perturbation theory.
Schweizer S; Doser B; Ochsenfeld C
J Chem Phys; 2008 Apr; 128(15):154101. PubMed ID: 18433184
[TBL] [Abstract][Full Text] [Related]
18. A kinetic energy fitting metric for resolution of the identity second-order Møller-Plesset perturbation theory.
Lambrecht DS; Brandhorst K; Miller WH; McCurdy CW; Head-Gordon M
J Phys Chem A; 2011 Apr; 115(13):2794-801. PubMed ID: 21391690
[TBL] [Abstract][Full Text] [Related]
19. An improved algorithm for analytical gradient evaluation in resolution-of-the-identity second-order Møller-Plesset perturbation theory: application to alanine tetrapeptide conformational analysis.
Distasio RA; Steele RP; Rhee YM; Shao Y; Head-Gordon M
J Comput Chem; 2007 Apr; 28(5):839-56. PubMed ID: 17219361
[TBL] [Abstract][Full Text] [Related]
20. MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme.
Kristensen K; Høyvik IM; Jansik B; Jørgensen P; Kjærgaard T; Reine S; Jakowski J
Phys Chem Chem Phys; 2012 Dec; 14(45):15706-14. PubMed ID: 23090588
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
