242 related articles for article (PubMed ID: 33261496)
1.
Datta D; Saitow M; Sandhöfer B; Neese F
J Chem Phys; 2020 Nov; 153(20):204101. PubMed ID: 33261496
[TBL] [Abstract][Full Text] [Related]
2. Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory.
Liakos DG; Neese F
J Chem Theory Comput; 2015 Sep; 11(9):4054-63. PubMed ID: 26575901
[TBL] [Abstract][Full Text] [Related]
3. Accurate spin-densities based on the domain-based local pair-natural orbital coupled-cluster theory.
Saitow M; Neese F
J Chem Phys; 2018 Jul; 149(3):034104. PubMed ID: 30037259
[TBL] [Abstract][Full Text] [Related]
4. A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory.
Saitow M; Becker U; Riplinger C; Valeev EF; Neese F
J Chem Phys; 2017 Apr; 146(16):164105. PubMed ID: 28456208
[TBL] [Abstract][Full Text] [Related]
5. Performance of nonrelativistic and quasi-relativistic hybrid DFT for the prediction of electric and magnetic hyperfine parameters in 57Fe Mössbauer spectra.
Sinnecker S; Slep LD; Bill E; Neese F
Inorg Chem; 2005 Apr; 44(7):2245-54. PubMed ID: 15792459
[TBL] [Abstract][Full Text] [Related]
6. Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)].
Guo Y; Riplinger C; Becker U; Liakos DG; Minenkov Y; Cavallo L; Neese F
J Chem Phys; 2018 Jan; 148(1):011101. PubMed ID: 29306283
[TBL] [Abstract][Full Text] [Related]
7. Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer
Santra G; Martin JML
J Phys Chem A; 2022 Dec; 126(50):9375-9391. PubMed ID: 36508714
[TBL] [Abstract][Full Text] [Related]
8. Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T
Guo Y; Riplinger C; Liakos DG; Becker U; Saitow M; Neese F
J Chem Phys; 2020 Jan; 152(2):024116. PubMed ID: 31941297
[TBL] [Abstract][Full Text] [Related]
9. Accuracy of DLPNO-CCSD(T) method for noncovalent bond dissociation enthalpies from coinage metal cation complexes.
Minenkov Y; Chermak E; Cavallo L
J Chem Theory Comput; 2015 Oct; 11(10):4664-76. PubMed ID: 26574257
[TBL] [Abstract][Full Text] [Related]
10. Heats of Formation of Medium-Sized Organic Compounds from Contemporary Electronic Structure Methods.
Minenkov Y; Wang H; Wang Z; Sarathy SM; Cavallo L
J Chem Theory Comput; 2017 Aug; 13(8):3537-3560. PubMed ID: 28636351
[TBL] [Abstract][Full Text] [Related]
11. Natural triple excitations in local coupled cluster calculations with pair natural orbitals.
Riplinger C; Sandhoefer B; Hansen A; Neese F
J Chem Phys; 2013 Oct; 139(13):134101. PubMed ID: 24116546
[TBL] [Abstract][Full Text] [Related]
12. Toward a less costly but accurate calculation of the CCSD(T)/CBS noncovalent interaction energy.
Chen JL; Sun T; Wang YB; Wang W
J Comput Chem; 2020 May; 41(13):1252-1260. PubMed ID: 32045021
[TBL] [Abstract][Full Text] [Related]
13. An efficient and near linear scaling pair natural orbital based local coupled cluster method.
Riplinger C; Neese F
J Chem Phys; 2013 Jan; 138(3):034106. PubMed ID: 23343267
[TBL] [Abstract][Full Text] [Related]
14. Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT.
Neugebauer H; Pinski P; Grimme S; Neese F; Bursch M
J Chem Theory Comput; 2023 Nov; 19(21):7695-7703. PubMed ID: 37862406
[TBL] [Abstract][Full Text] [Related]
15. Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory.
Garcia-Ratés M; Becker U; Neese F
J Comput Chem; 2021 Oct; 42(27):1959-1973. PubMed ID: 34347890
[TBL] [Abstract][Full Text] [Related]
16. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories.
Guo Y; Becker U; Neese F
J Chem Phys; 2018 Mar; 148(12):124117. PubMed ID: 29604807
[TBL] [Abstract][Full Text] [Related]
17. Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes.
Reimann M; Kaupp M
J Chem Theory Comput; 2022 Dec; 18(12):7442-7456. PubMed ID: 36417564
[TBL] [Abstract][Full Text] [Related]
18. DFT, DLPNO-CCSD(T), and NEVPT2 benchmark study of the reaction between ferrocenium and trimethylphosphine.
Chamkin AA; Serkova ES
J Comput Chem; 2020 Oct; 41(28):2388-2397. PubMed ID: 32812657
[TBL] [Abstract][Full Text] [Related]
19. MP2-Based Correction Scheme to Approach the Limit of a Complete Pair Natural Orbitals Space in DLPNO-CCSD(T) Calculations.
Pogrebetsky J; Siklitskaya A; Kubas A
J Chem Theory Comput; 2023 Jul; 19(13):4023-4032. PubMed ID: 37338422
[TBL] [Abstract][Full Text] [Related]
20. Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach.
Bistoni G; Riplinger C; Minenkov Y; Cavallo L; Auer AA; Neese F
J Chem Theory Comput; 2017 Jul; 13(7):3220-3227. PubMed ID: 28605579
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
