537 related articles for article (PubMed ID: 18465905)
1. Can the second order multireference perturbation theory be considered a reliable tool to study mixed-valence compounds?
Pastore M; Helal W; Evangelisti S; Leininger T; Malrieu JP; Maynau D; Angeli C; Cimiraglia R
J Chem Phys; 2008 May; 128(17):174102. PubMed ID: 18465905
[TBL] [Abstract][Full Text] [Related]
2. State-Interaction Pair-Density Functional Theory Can Accurately Describe a Spiro Mixed Valence Compound.
Dong SS; Huang KB; Gagliardi L; Truhlar DG
J Phys Chem A; 2019 Mar; 123(10):2100-2106. PubMed ID: 30779572
[TBL] [Abstract][Full Text] [Related]
3. Third-order multireference perturbation theory: the n-electron valence state perturbation-theory approach.
Angeli C; Bories B; Cavallini A; Cimiraglia R
J Chem Phys; 2006 Feb; 124(5):054108. PubMed ID: 16468852
[TBL] [Abstract][Full Text] [Related]
4. EOMCC, MRPT, and TDDFT studies of charge transfer processes in mixed-valence compounds: application to the spiro molecule.
Glaesemann KR; Govind N; Krishnamoorthy S; Kowalski K
J Phys Chem A; 2010 Aug; 114(33):8764-71. PubMed ID: 20540550
[TBL] [Abstract][Full Text] [Related]
5. Accuracy and limitations of second-order many-body perturbation theory for predicting vertical detachment energies of solvated-electron clusters.
Herbert JM; Head-Gordon M
Phys Chem Chem Phys; 2006 Jan; 8(1):68-78. PubMed ID: 16482246
[TBL] [Abstract][Full Text] [Related]
6. On the controversial nature of the 1 1B(u) and 2 1B(u) states of trans-stilbene: the n-electron valence state perturbation theory approach.
Angeli C; Improta R; Santoro F
J Chem Phys; 2009 May; 130(17):174307. PubMed ID: 19425776
[TBL] [Abstract][Full Text] [Related]
7. A quasidegenerate formulation of the second order n-electron valence state perturbation theory approach.
Angeli C; Borini S; Cestari M; Cimiraglia R
J Chem Phys; 2004 Sep; 121(9):4043-9. PubMed ID: 15332949
[TBL] [Abstract][Full Text] [Related]
8. Calibration of the n-electron valence state perturbation theory approach.
Havenith RW; Taylor PR; Angeli C; Cimiraglia R; Ruud K
J Chem Phys; 2004 Mar; 120(10):4619-25. PubMed ID: 15267321
[TBL] [Abstract][Full Text] [Related]
9. Multireference composite approaches for the accurate study of ground and excited electronic states: C2, N2, and O2.
Jiang W; Wilson AK
J Chem Phys; 2011 Jan; 134(3):034101. PubMed ID: 21261324
[TBL] [Abstract][Full Text] [Related]
10. Valence bond perturbation theory. A valence bond method that incorporates perturbation theory.
Chen Z; Song J; Shaik S; Hiberty PC; Wu W
J Phys Chem A; 2009 Oct; 113(43):11560-9. PubMed ID: 19569658
[TBL] [Abstract][Full Text] [Related]
11. SparseMaps--A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory.
Guo Y; Sivalingam K; Valeev EF; Neese F
J Chem Phys; 2016 Mar; 144(9):094111. PubMed ID: 26957161
[TBL] [Abstract][Full Text] [Related]
12. The restricted active space followed by second-order perturbation theory method: theory and application to the study of CuO2 and Cu2O2 systems.
Malmqvist PA; Pierloot K; Shahi AR; Cramer CJ; Gagliardi L
J Chem Phys; 2008 May; 128(20):204109. PubMed ID: 18513012
[TBL] [Abstract][Full Text] [Related]
13. Investigation of low-lying states of oxygen molecule via second-order multireference perturbation theory: a state-specific approach.
Chattopadhyay S; Mahapatra US; Chaudhuri RK
J Phys Chem A; 2009 May; 113(20):5972-84. PubMed ID: 19400574
[TBL] [Abstract][Full Text] [Related]
14. The roles of electronic exchange and correlation in charge-transfer- to-solvent dynamics: Many-electron nonadiabatic mixed quantum/classical simulations of photoexcited sodium anions in the condensed phase.
Glover WJ; Larsen RE; Schwartz BJ
J Chem Phys; 2008 Oct; 129(16):164505. PubMed ID: 19045282
[TBL] [Abstract][Full Text] [Related]
15. Ab-initio multireference study of an organic mixed-valence Spiro molecular system.
Helal W; Evangelisti S; Leininger T; Maynau D
J Comput Chem; 2009 Jan; 30(1):83-92. PubMed ID: 18512743
[TBL] [Abstract][Full Text] [Related]
16. Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.
Mori-Sánchez P; Wu Q; Yang W
J Chem Phys; 2005 Aug; 123(6):62204. PubMed ID: 16122290
[TBL] [Abstract][Full Text] [Related]
17. The limits of local correlation theory: electronic delocalization and chemically smooth potential energy surfaces.
Subotnik JE; Sodt A; Head-Gordon M
J Chem Phys; 2008 Jan; 128(3):034103. PubMed ID: 18205484
[TBL] [Abstract][Full Text] [Related]
18. A convenient decontraction procedure of internally contracted state-specific multireference algorithms.
Angeli C; Calzado CJ; Cimiraglia R; Malrieu JP
J Chem Phys; 2006 Jun; 124(23):234109. PubMed ID: 16821909
[TBL] [Abstract][Full Text] [Related]
19. Ab initio n-electron valence state perturbation theory study of the adiabatic transitions in carbonyl molecules: formaldehyde, acetaldehyde, and acetone.
Angeli C; Borini S; Ferrighi L; Cimiraglia R
J Chem Phys; 2005 Mar; 122(11):114304. PubMed ID: 15836212
[TBL] [Abstract][Full Text] [Related]
20. High-nuclearity mixed-valence clusters and mixed-valence chains: general approach to the calculation of the energy levels and bulk magnetic properties.
Clemente-Juan JM; Borrás-Almenar JJ; Coronado E; Palii AV; Tsukerblat BS
Inorg Chem; 2009 May; 48(10):4557-68. PubMed ID: 19371089
[TBL] [Abstract][Full Text] [Related]
[Next] [New Search]
