Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: Sci China Chem

Search In Journal Title:

Abbravation: Science China Chemistry

Search In Journal Abbravation:

Publisher

SP Science in China Press

Search In Publisher:

DOI

10.1016/0267-3649(85)90021-4

Search In DOI:

ISSN

1862-2771

Search In ISSN:
Search In Title Of Papers:

Comparison of some multireference electronic struc

Authors: Jun Shen ShuHua Li
Publish Date: 2010/02/21
Volume: 53, Issue: 2, Pages: 289-296
PDF Link

Abstract

The performances of several multireference electronic structure methods including complete active space selfconsistent field CASSCFbased secondorder perturbation theory CASPT2 multireference configuration interaction with single and double excitations MRCISD MRCISD with the Davidson correction MRCISD+Q and the CASSCFbased blockcorrelated coupled cluster method CASBCCC4 we developed recently are compared by applying them to study several different chemical problems involving computation of ground state potential energy surfaces the singlettriplet gaps in diradicals reaction barriers and the excitation energies of lowlying excited states Comparison with the results from other highly accurate theoretical methods or the available experimental data demonstrate that for all the problems studied the overall performance of CASBCCC4 is competitive with that of MRCISD+Q and better than that of CASPT2 and MRCISD methods Thus the CASBCCC4 approach is expected to be a promising theoretical method for quantitative descriptions of the electronic structures of molecules with noticeable multireference character

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. Direct electroreduction of solid cuprous chloride to copper powder in 1-butyl-3-methylimidazolium tetrafluoroborate ionic liquid
  2. Synthesis and antitumor activities of a new series of 4,5-dihydro-1 H -thiochromeno[4,3- d ]pyrimidine derivatives
  3. Advanced experimental methods toward understanding biophysicochemical interactions of interfacial biomolecules by using sum frequency generation vibrational spectroscopy
  4. Preface
  5. Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids
  6. Cation and anion substitution effects on the ultrafast dynamics of interionic interaction in imidazolium based ionic liquids
  7. Development of small-molecule materials for high-performance organic solar cells
  8. Cyanide-bridged single molecule magnet based on a manganese(III) complex with TTF-fused Schiff base ligand
  9. A Ga 2 O·11Al 2 O 3 nanonet prepared by interfacial reaction growth approach and its application in fabricating GaN nanowires
  10. Redox-responsive carbometalated ruthenium and osmium complexes
  11. Effect of surface area and heteroatom of porous carbon materials on electrochemical capacitance in aqueous and organic electrolytes
  12. Vertical ionization energies of halogen anions in solution
  13. Multi-component hydrogen-bonding salts formed between imidazole and aromatic acids: Synthons cooperation and crystal structures
  14. Molecular behavior of the aptamer HJ24 self-assembled on highly oriented pyrolytic graphite (HOPG)
  15. Spontaneous wrinkling of layer-by-layer assembled polyelectrolyte films for humidity-responsive superhydrophobicity
  16. High viscosity of ionic liquids causes rate retardation of Diels-Alder reactions
  17. Dipolar and electronic effects on charge transport through single transition metal complexes
  18. Luminescent metal-organic frameworks for nitro explosives detection
  19. Alkylation mechanism of benzene with 1-dodecene catalyzed by Et 3 NHCl-AlCl 3
  20. Study on the α-cyclodextrin/poly(ethylene glycol) self-assembly supramolecular nanoparticles for drug delivery
  21. Enhancing the response of CALUX and CAFLUX cell bioassays for quantitative detection of dioxin-like compounds
  22. Ni supported on activated carbon as catalyst for flue gas desulfurization
  23. Synthesis of multifunctional ABC stars with a reduction-labile arm by consecutive ROP, RAFT and ATRP processes
  24. Theoretical study of low-lying excited states of molecular aggregates. I. Development of linear-scaling TD-DFT
  25. Comparative pharmacophore modeling of human adenosine receptor A1 and A3 antagonists
  26. Copolymer of lactide and ε-caprolactone catalyzed by bimetallic Schiff base aluminum complexes
  27. Electrochemical construction of porous gold nanostructures on DVD substrate and its application as nonenzymatic hydrogen peroxide sensor
  28. Synthesis and biological evaluation of 8-substituted and deglucuronidated scutellarin and baicalin analogues as antioxidant responsive element activators
  29. Supported noble metal nanoparticles as photo/sono-catalysts for synthesis of chemicals and degradation of pollutants
  30. Rare-earth metal amido complexes supported by bridged bis(β-diketiminato) ligand as efficient catalysts for hydrophosphonylation of aldehydes and ketones
  31. Superresolution imaging of telomeres with continuous wave stimulated emission depletion (STED) microscope
  32. Solution-phase synthesis of inorganic nanostructures by chemical transformation from reactive templates
  33. Static field induced magnetic relaxations in dinuclear lanthanide compounds of [phen 2 Ln 2 (HCOO) 4 (HCOO) 2−2 x (NO 3 ) 2 x ] (1, Ln = Gd and x = 0.52; 2, Ln = Er and x = 0.90; phen = 1,10-phenanthroline)
  34. The interaction between furosemide-palladium (II) chelate and basic triphenylmethane dyes by resonance Rayleigh scattering spectra and resonance non-linear scattering spectra and their analytical applications
  35. Uranyl oxamate hydrates: hydrothermal synthesis, crystal structure, photophysical properties, and selective crystallization
  36. Effect of glutathione on in vivo biodistribution and clearance of surface-modified small Pd nanosheets
  37. Synergistic effect of TiO 2 hierarchical submicrospheres for high performance dye-sensitized solar cells
  38. Density functional theory (DFT)-based modified embedded atom method potentials: Bridging the gap between nanoscale theoretical simulations and DFT calculations
Search Result: