385 related articles for article (PubMed ID: 21992292)
1. Electronic structures of low-lying Bu excited states in trans-oligoenes: Pariser-Parr-Pople and ab initio calculations.
Zhang D; Liu C
J Chem Phys; 2011 Oct; 135(13):134117. PubMed ID: 21992292
[TBL] [Abstract][Full Text] [Related]
2. Excitation energy calculation of conjugated hydrocarbons: a new Pariser-Parr-Pople model parameterization approaching CASPT2 accuracy.
Zhang D; Qu Z; Liu C; Jiang Y
J Chem Phys; 2011 Jan; 134(2):024114. PubMed ID: 21241087
[TBL] [Abstract][Full Text] [Related]
3. CASSCF and CASPT2 studies on the structures, transition energies, and dipole moments of ground and excited states for azulene.
Murakami A; Kobayashi T; Goldberg A; Nakamura S
J Chem Phys; 2004 Jan; 120(3):1245-52. PubMed ID: 15268250
[TBL] [Abstract][Full Text] [Related]
4. A computational strategy for geometry optimization of ionic and covalent excited states, applied to butadiene and hexatriene.
Boggio-Pasqua M; Bearpark MJ; Klene M; Robb MA
J Chem Phys; 2004 May; 120(17):7849-60. PubMed ID: 15267700
[TBL] [Abstract][Full Text] [Related]
5. Low-lying electronic states and their nonradiative deactivation of thieno[3,4-b]pyrazine: an ab initio study.
Guo X; Cao Z
J Chem Phys; 2012 Dec; 137(22):224313. PubMed ID: 23249009
[TBL] [Abstract][Full Text] [Related]
6. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.
Tomonari M; Nagashima U; Hirano T
J Chem Phys; 2009 Apr; 130(15):154105. PubMed ID: 19388734
[TBL] [Abstract][Full Text] [Related]
7. Improved virtual orbital multireference Møller-Plesset study of the ground and excited electronic states of protonated acetylene, C2H3+.
Chaudhuri RK; Freed KF
J Chem Phys; 2008 Aug; 129(5):054308. PubMed ID: 18698901
[TBL] [Abstract][Full Text] [Related]
8. Electronic excitations in long polyenes revisited.
Schmidt M; Tavan P
J Chem Phys; 2012 Mar; 136(12):124309. PubMed ID: 22462859
[TBL] [Abstract][Full Text] [Related]
9. The predicted spectrum of the hypermetallic molecule MgOMg.
Ostojić B; Bunker PR; Schwerdtfeger P; Assadollahzadeh B; Jensen P
Phys Chem Chem Phys; 2011 Apr; 13(16):7546-53. PubMed ID: 21431108
[TBL] [Abstract][Full Text] [Related]
10. Application of an efficient multireference approach to free-base porphin and metalloporphyrins: ground, excited, and positive ion states.
Chaudhuri RK; Freed KF; Chattopadhyay S; Mahapatra US
J Chem Phys; 2011 Aug; 135(8):084118. PubMed ID: 21895170
[TBL] [Abstract][Full Text] [Related]
11. Density functional theory and multireference configuration interaction studies on low-lying excited states of TiO2.
Grein F
J Chem Phys; 2007 Jan; 126(3):034313. PubMed ID: 17249877
[TBL] [Abstract][Full Text] [Related]
12. Avoided crossings, conical intersections, and low-lying excited states with a single reference method: the restricted active space spin-flip configuration interaction approach.
Casanova D
J Chem Phys; 2012 Aug; 137(8):084105. PubMed ID: 22938216
[TBL] [Abstract][Full Text] [Related]
13. The electronic spectrum of AgCl2: ab initio benchmark versus density-functional theory calculations on the lowest ligand-field states including spin-orbit effects.
Ramírez-Solís A; Poteau R; Daudey JP
J Chem Phys; 2006 Jan; 124(3):034307. PubMed ID: 16438583
[TBL] [Abstract][Full Text] [Related]
14. Low-lying excitations of poly-fused thiophene within Pariser-Parr-Pople model: A density matrix renormalization group study.
Das M
J Chem Phys; 2010 May; 132(19):194107. PubMed ID: 20499951
[TBL] [Abstract][Full Text] [Related]
15. Electronic excited states and electronic spectra of biphenyl: a study using many-body wavefunction methods and density functional theories.
Fukuda R; Ehara M
Phys Chem Chem Phys; 2013 Oct; 15(40):17426-34. PubMed ID: 24022338
[TBL] [Abstract][Full Text] [Related]
16. An ab initio study on the ground and low-lying doublet electronic states of SbO2.
Lee EP; Dyke JM; Chau FT; Chow WK; Mok DK
J Chem Phys; 2006 Aug; 125(6):64307. PubMed ID: 16942286
[TBL] [Abstract][Full Text] [Related]
17. Low-lying electronic states and Cl-loss photodissociation of the C2H3Cl+ ion studied using multiconfiguration second-order perturbation theory.
Chang HB; Chen BZ; Huang MB
J Phys Chem A; 2008 Feb; 112(8):1688-93. PubMed ID: 18247514
[TBL] [Abstract][Full Text] [Related]
18. Dibenzo-p-dioxin. An ab initio CASSCF/CASPT2 study of the pi-pi* and n-pi* valence excited states.
Ljubić I; Sabljić A
J Phys Chem A; 2005 Sep; 109(36):8209-17. PubMed ID: 16834207
[TBL] [Abstract][Full Text] [Related]
19. Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states.
Shen J; Li S
J Chem Phys; 2009 Nov; 131(17):174101. PubMed ID: 19894992
[TBL] [Abstract][Full Text] [Related]
20. Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: the implementation for low-lying excited states.
Fang T; Shen J; Li S
J Chem Phys; 2008 Dec; 129(23):234106. PubMed ID: 19102525
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
