Paper Search Console

Home Search Page About Contact

Journal Title

Title of Journal: Theor Chem Acc

Search In Journal Title:

Abbravation: Theoretical Chemistry Accounts

Search In Journal Abbravation:

Publisher

Springer Berlin Heidelberg

Search In Publisher:

DOI

10.1007/s40278-015-8692-3

Search In DOI:

ISSN

1432-2234

Search In ISSN:
Search In Title Of Papers:

Global hybrid exchange energy functional with corr

Authors: Javier CarmonaEspíndola José L Gázquez Alberto Vela S B Trickey
Publish Date: 2016/04/13
Volume: 135, Issue: 5, Pages: 120-
PDF Link

Abstract

A nonempirical global hybrid exchange–correlation energy functional which leads to an exchange potential with correct asymptotic behavior is presented The exchange functional combines onefourth of exact exchange with threefourths of the correct asymptotic potential CAP generalized gradient approximation functional It is combined with the Perdew–Burke–Ernzerhof correlation energy with a slightly modified parameterization so as to cancel the gradient terms of CAP exchange with that of correlation in the limit of slowly varying density The resulting global hybrid functional called CAP0 gives heats of formation ionization potentials electron affinities proton affinities binding energies of weakly interacting systems barrier heights for hydrogen and nonhydrogen transfer reactions bond distances and harmonic frequencies on standard test sets that are competitive with results from other longrangecorrected Coulombattenuated or global hybrid functionals In fact they are generally superior to or competitive with CAMPBE0 and except for heats of formation with CAMB3LYP as well Advantageously the Rydberg excitation energies from CAP0 are superior to those of other global hybrids and of the longrangecorrected hybrids They are similar to those from CAMB3LYP and modestly inferior to the CAMPBE0 errors For the valence excitations we did not find substantial differences for all the hybrid functionals considered while the oscillator strengths from CAP0 are better to those of other global hybrids and comparable to those obtained with longrangecorrected and Coulombattenuated hybridsWe thank the Laboratorio de Supercómputo y Visualización of Universidad Autónoma MetropolitanaIztapalapa for the use of their facilities JCE was supported in part by Conacyt and by Universidad Autónoma Metropolitana through postdoctoral fellowships JLG thanks Conacyt for Grant 155698 and AV thanks Conacyt for Grant 128369 SBT was supported in part by US NSF Grant DMR1515307

Keywords:

References

.
Search In Abstract Of Papers:
Other Papers In This Journal:
  1. Wannier-type atomic orbitals for periodic systems
  2. Entanglement and phase
  3. Ab initio parametrized polarizable force field for rutile-type SnO 2
  4. Effects of microsolvation and aqueous solvation on the tautomers of histidine: a computational study on energy, structure and IR spectrum
  5. Core-valence correlating basis sets for alkali and alkaline earth metal atoms
  6. Mixing parameters for geometry optimization using the Hamiltonian algorithm
  7. Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study
  8. A computational study toward understanding the separation of ions of potassium chloride microcrystal in water
  9. Multiconfigurational study on the synchronous mechanisms of the ClO self-reaction leading to Cl or Cl 2
  10. Can ORMAS be used for nonadiabatic coupling calculations? SiCH 4 and butadiene contours
  11. On the free radical scavenging mechanism of protocatechuic acid, regeneration of the catechol group in aqueous solution
  12. Vibrational spectrum of BiH 3 : Six-dimensional variational calculations on high-level ab initio potential energy surfaces
  13. Adiabatic and quasi-diabatic study of FrRb: structure, spectroscopy and dipole moments
  14. Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes
  15. Parallelization of three-center electron repulsion integrals
  16. Accurate ranking of CH 4 ·(H 2 O) 20 clusters with the density functional theory supplemental potential approach
  17. Theoretical study of the adsorption of oxygen on a Cu(100) surface and the coadsorption with alkali atoms
  18. Revisiting roaming trajectories in ketene isomerization at higher dimensionality
  19. The well-tempered model core potentials for the main-group elements Li–Rn
  20. Ab initio theoretical study of luminescence properties of Pr 3+ -doped Lu 2 O 3
  21. Organic sensitizers with modified di(thiophen-2-yl)phenylamine donor units for dye-sensitized solar cells: a computational study
  22. Bond breaking in stretched molecules: multi-reference methods versus density functional theory
  23. Bond breaking in stretched molecules: multi-reference methods versus density functional theory
  24. The concerted and stepwise chemisorption mechanisms of isothiazole and thiazole on Si(100)−2 × 1 surface
  25. Why similar protein sequences encode similar three-dimensional structures?
  26. Toward accurate solvation dynamics of lanthanides and actinides in water using polarizable force fields: from gas-phase energetics to hydration free energies
  27. Influence of polar groups on the wetting properties of vertically aligned multiwalled carbon nanotube surfaces
  28. Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide
  29. On finite basis set implementation of the exchange-only optimized effective potential method
  30. The influence of molecular solid packings on the photoluminescence and carrier transport properties for two bow-shaped thiophene compounds: a theoretical study
  31. A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory
  32. A theoretical study of possible point defects incorporated into α-alumina deposited by chemical vapor deposition
  33. Theoretical study of neutral and protonated triple bonded molecules formed between C, N, Si, P, B and Al
  34. Estimation of individual NH···X (X = N, O) hydrogen bonding energies in some complexes involving multiple hydrogen bonds using NBO calculations
  35. 22π-Electrons [1.1.1.1.1] pentaphyrin as a new photosensitizing agent for water disinfection: experimental and theoretical characterization
  36. Electron density Laplacian and halogen bonds
  37. Zn 7 Cu 6 : a magic cluster of brass?
  38. Construction of complex STO- N G basis sets by the method of least squares and their applications
  39. Oxidation states, atomic charges and orbital populations in transition metal complexes
  40. Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents
  41. Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach
  42. Structural and electronic properties of tungsten trioxides: from cluster to solid surface
  43. Electrostatic exchange-correlation charge density in Be and Ne: quantal density functional theoretic analysis
  44. Structural and Electronic Characterization of Antioxidants from Marine Organisms
  45. Molecular properties and stacking of 1-substituted hexaalkoxy triphenylenes
  46. A QM/MM study on the catalytic mechanism of pyruvate decarboxylase
  47. Quantum chemical study of redox-switchable second-order optical nonlinearity in Keggin-type organoimido derivative [PW 11 O 39 (ReNC 6 H 5 )] n − ( n = 2–4)
  48. The lithium–thiophene interaction: a critical study using highly correlated electronic structure approaches of quantum chemistry
  49. Theoretical study of proton-catalyzed hydrolytic deamination mechanism of adenine
  50. Theoretical study of the competitive decomposition and isomerization of 1-hexyl radical
  51. Computational modeling of extended systems
  52. Ab initio characterization of XH 3 (X=N, P). I. Ammonia, phosphine and their related ions and radicals: structure and thermochemistry
Search Result: