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.
165 related articles for article (PubMed ID: 32268762)
1. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. Lischka H; Shepard R; Müller T; Szalay PG; Pitzer RM; Aquino AJA; Araújo do Nascimento MM; Barbatti M; Belcher LT; Blaudeau JP; Borges I; Brozell SR; Carter EA; Das A; Gidofalvi G; González L; Hase WL; Kedziora G; Kertesz M; Kossoski F; Machado FBC; Matsika S; do Monte SA; Nachtigallová D; Nieman R; Oppel M; Parish CA; Plasser F; Spada RFK; Stahlberg EA; Ventura E; Yarkony DR; Zhang Z J Chem Phys; 2020 Apr; 152(13):134110. PubMed ID: 32268762 [TBL] [Abstract][Full Text] [Related]
2. Large-scale parallel uncontracted multireference-averaged quadratic coupled cluster: the ground state of the chromium dimer revisited. Müller T J Phys Chem A; 2009 Nov; 113(45):12729-40. PubMed ID: 19725509 [TBL] [Abstract][Full Text] [Related]
3. Dissociation of ground and nsigma* states of CF3Cl using multireference configuration interaction with singles and doubles and with multireference average quadratic coupled cluster extensivity corrections. Lucena JR; Ventura E; do Monte SA; Araújo RC; Ramos MN; Fausto R J Chem Phys; 2007 Oct; 127(16):164320. PubMed ID: 17979351 [TBL] [Abstract][Full Text] [Related]
5. Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. Mai S; Müller T; Plasser F; Marquetand P; Lischka H; González L J Chem Phys; 2014 Aug; 141(7):074105. PubMed ID: 25149773 [TBL] [Abstract][Full Text] [Related]
6. Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function. Saitow M; Kurashige Y; Yanai T J Chem Phys; 2013 Jul; 139(4):044118. PubMed ID: 23901971 [TBL] [Abstract][Full Text] [Related]
7. Comparison of fully internally and strongly contracted multireference configuration interaction procedures. Sivalingam K; Krupicka M; Auer AA; Neese F J Chem Phys; 2016 Aug; 145(5):054104. PubMed ID: 27497536 [TBL] [Abstract][Full Text] [Related]
8. Implementation of a general multireference configuration interaction procedure with analytic gradients in a semiempirical context using the graphical unitary group approach. Koslowski A; Beck ME; Thiel W J Comput Chem; 2003 Apr; 24(6):714-26. PubMed ID: 12666163 [TBL] [Abstract][Full Text] [Related]
9. Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb-Ba)+. Knecht S; Jensen HJ; Fleig T J Chem Phys; 2008 Jan; 128(1):014108. PubMed ID: 18190186 [TBL] [Abstract][Full Text] [Related]
10. SPOCK.CI: a multireference spin-orbit configuration interaction method for large molecules. Kleinschmidt M; Tatchen J; Marian CM J Chem Phys; 2006 Mar; 124(12):124101. PubMed ID: 16599656 [TBL] [Abstract][Full Text] [Related]
11. Multireference Averaged Quadratic Coupled Cluster (MR-AQCC) Study of the Geometries and Energies for Vu K; Pandian J; Zhang B; Annas C; Parker AJ; Mancini JS; Wang EB; Saldana-Greco D; Nelson ES; Springsted G; Lischka H; Plasser F; Parish CA J Phys Chem A; 2024 Sep; 128(37):7816-7829. PubMed ID: 39240216 [TBL] [Abstract][Full Text] [Related]
12. CASSCF and multireference CI with singles and doubles study of low-lying valence and Rydberg states of 2H-tetrazole. de Souza MA; Ventura E; Araújo RC; Ramos MN; do Monte SA J Comput Chem; 2009 May; 30(7):1075-81. PubMed ID: 18942735 [TBL] [Abstract][Full Text] [Related]
13. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism. Lischka H; Dallos M; Szalay PG; Yarkony DR; Shepard R J Chem Phys; 2004 Apr; 120(16):7322-9. PubMed ID: 15267642 [TBL] [Abstract][Full Text] [Related]
14. An extended multireference study of the electronic states of para-benzyne. Wang EB; Parish CA; Lischka H J Chem Phys; 2008 Jul; 129(4):044306. PubMed ID: 18681645 [TBL] [Abstract][Full Text] [Related]
15. MRCI study on electronic spectrum of 13 electronic states of SiP molecule. Shi D; Xing W; Liu H; Sun J; Zhu Z Spectrochim Acta A Mol Biomol Spectrosc; 2012 Nov; 97():536-45. PubMed ID: 22842348 [TBL] [Abstract][Full Text] [Related]
16. Spin-orbit coupling of DFT/MRCI wavefunctions: method, test calculations, and application to thiophene. Kleinschmidt M; Tatchen J; Marian CM J Comput Chem; 2002 Jun; 23(8):824-33. PubMed ID: 12012359 [TBL] [Abstract][Full Text] [Related]
17. Towards a highly efficient theoretical treatment of Jahn-Teller effects in molecular spectra: the 1 2A and 2 2A electronic states of the ethoxy radical. Young RA; Yarkony DR J Chem Phys; 2006 Dec; 125(23):234301. PubMed ID: 17190552 [TBL] [Abstract][Full Text] [Related]
18. Nonadiabatic scattering of NO off Au Robertson C; González-Vázquez J; Corral I; Díaz-Tendero S; Díaz C J Comput Chem; 2019 Mar; 40(6):794-810. PubMed ID: 30593705 [TBL] [Abstract][Full Text] [Related]
19. Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces. Barbatti M; Paier J; Lischka H J Chem Phys; 2004 Dec; 121(23):11614-24. PubMed ID: 15634126 [TBL] [Abstract][Full Text] [Related]
20. MRCI study on the spectroscopic parameters and molecular constants of the X1Σ+, a3Σ+, A1Π and C1Σ- electronic states of the SiO molecule. Shi D; Li W; Sun J; Zhu Z Spectrochim Acta A Mol Biomol Spectrosc; 2012 Feb; 87():96-105. PubMed ID: 22169566 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]