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.
112 related articles for article (PubMed ID: 31868182)
21. Spin-flip non-orthogonal configuration interaction: a variational and almost black-box method for describing strongly correlated molecules. Mayhall NJ; Horn PR; Sundstrom EJ; Head-Gordon M Phys Chem Chem Phys; 2014 Nov; 16(41):22694-705. PubMed ID: 25233435 [TBL] [Abstract][Full Text] [Related]
22. Increasing spin-flips and decreasing cost: Perturbative corrections for external singles to the complete active space spin flip model for low-lying excited states and strong correlation. Mayhall NJ; Head-Gordon M J Chem Phys; 2014 Jul; 141(4):044112. PubMed ID: 25084886 [TBL] [Abstract][Full Text] [Related]
23. Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory. Lee S; Horbatenko Y; Filatov M; Choi CH J Phys Chem Lett; 2021 May; 12(19):4722-4728. PubMed ID: 33983029 [TBL] [Abstract][Full Text] [Related]
24. Finite-Field Spin-Flip Configuration Interaction Calculation of the Second Hyperpolarizabilities of Singlet Diradical Systems. Kishi R; Nakano M; Ohta S; Takebe A; Nate M; Takahashi H; Kubo T; Kamada K; Ohta K; Champagne B; Botek E J Chem Theory Comput; 2007 Sep; 3(5):1699-707. PubMed ID: 26627616 [TBL] [Abstract][Full Text] [Related]
25. The spin-flip extended single excitation configuration interaction method. Casanova D; Head-Gordon M J Chem Phys; 2008 Aug; 129(6):064104. PubMed ID: 18715048 [TBL] [Abstract][Full Text] [Related]
26. Double spin-flip approach within equation-of-motion coupled cluster and configuration interaction formalisms: Theory, implementation, and examples. Casanova D; Slipchenko LV; Krylov AI; Head-Gordon M J Chem Phys; 2009 Jan; 130(4):044103. PubMed ID: 19191373 [TBL] [Abstract][Full Text] [Related]
27. The Spin-Flip Variant of the Algebraic-Diagrammatic Construction Yields the Correct Topology of S Lefrancois D; Tuna D; Martínez TJ; Dreuw A J Chem Theory Comput; 2017 Sep; 13(9):4436-4441. PubMed ID: 28742963 [TBL] [Abstract][Full Text] [Related]
28. Accurate potential energy functions, non-adiabatic and spin-orbit couplings in the ZnH(+) system. Liang G; Liu X; Zhang X; Xu H; Yan B Spectrochim Acta A Mol Biomol Spectrosc; 2016 Mar; 156():9-14. PubMed ID: 26637984 [TBL] [Abstract][Full Text] [Related]
29. A discontinuous basis enables numerically exact solution of the Schrödinger equation around conical intersections in the adiabatic representation. Fedorov DA; Levine BG J Chem Phys; 2019 Feb; 150(5):054102. PubMed ID: 30736673 [TBL] [Abstract][Full Text] [Related]
30. Efficient implementation of restricted active space configuration interaction with the hole and particle approximation. Casanova D J Comput Chem; 2013 Apr; 34(9):720-30. PubMed ID: 23224785 [TBL] [Abstract][Full Text] [Related]
31. Efficient implementations of analytic energy gradient for mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT). Lee S; Kim EE; Nakata H; Lee S; Choi CH J Chem Phys; 2019 May; 150(18):184111. PubMed ID: 31091897 [TBL] [Abstract][Full Text] [Related]
32. Description of Conical Intersections with Density Functional Methods. Huix-Rotllant M; Nikiforov A; Thiel W; Filatov M Top Curr Chem; 2016; 368():445-76. PubMed ID: 25896441 [TBL] [Abstract][Full Text] [Related]
33. Assessment of noncollinear spin-flip Tamm-Dancoff approximation time-dependent density-functional theory for the photochemical ring-opening of oxirane. Huix-Rotllant M; Natarajan B; Ipatov A; Wawire CM; Deutsch T; Casida ME Phys Chem Chem Phys; 2010 Oct; 12(39):12811-25. PubMed ID: 20820556 [TBL] [Abstract][Full Text] [Related]
34. Trajectory surface hopping molecular dynamics simulation by spin-flip time-dependent density functional theory. Minezawa N; Nakajima T J Chem Phys; 2019 May; 150(20):204120. PubMed ID: 31153219 [TBL] [Abstract][Full Text] [Related]
35. Calculation of the exchange coupling constants of copper binuclear systems based on spin-flip constricted variational density functional theory. Zhekova HR; Seth M; Ziegler T J Chem Phys; 2011 Nov; 135(18):184105. PubMed ID: 22088050 [TBL] [Abstract][Full Text] [Related]
36. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. Filatov M; Liu F; Martínez TJ J Chem Phys; 2017 Jul; 147(3):034113. PubMed ID: 28734302 [TBL] [Abstract][Full Text] [Related]
37. Restricted active space spin-flip configuration interaction approach: theory, implementation and examples. Casanova D; Head-Gordon M Phys Chem Chem Phys; 2009 Nov; 11(42):9779-90. PubMed ID: 19851557 [TBL] [Abstract][Full Text] [Related]
38. Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree-Fock. Coe JP J Chem Theory Comput; 2023 Nov; 19(22):8053-8065. PubMed ID: 37939698 [TBL] [Abstract][Full Text] [Related]
39. The dynamical correlation in spacer-mediated electron transfer couplings. Yang CH; Hsu CP J Chem Phys; 2006 Jun; 124(24):244507. PubMed ID: 16821989 [TBL] [Abstract][Full Text] [Related]
40. Analytic non-adiabatic derivative coupling terms for spin-orbit MRCI wavefunctions. II. Derivative coupling terms and coupling angle for KHeA Belcher LT; Lewis CD; Kedziora GS; Weeks DE J Chem Phys; 2019 Dec; 151(23):234109. PubMed ID: 31864271 [TBL] [Abstract][Full Text] [Related] [Previous] [Next] [New Search]