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115 (0,136s) •

Result

A CASSCF/icMRCI study of the electric field gradient in low-lying electronic states of N2+/N2

Electric-field gradients of N2+ and N2 are calculated using the icMRCI method...

CH - Jaderná a kvantová chemie, fotochemie

  • 2003
    • •
  • Jx
Result

Electronic Structure of the Lowest Excited States of Cr(CO) 4 (2,2'-bipyridine): a CASSCF/CASPT2 Analysis.

Annotation not available...

CF - Fyzikální chemie a teoretická chemie

  • 1997
    • •
  • Jx
Result

Theoretical analysis of low-lying charge transfer states in [Ru(X) (Me)(CO)(2)(Me-DAB)] (X=Cl, I; DAB=1 4-diaza-1,3-butadiene) complexes by TDDFT and CASSCF/CASPT2 methods

field/CAS second-order perturbation theory (CASSCF/CASPT2) methods. The convergence theinfluence of the size and quality of the CASSCF and of the level of the perturbational treatment (single-state or multi-state) on the CASSCF...

CG - Elektrochemie

  • 2006
    • •
  • Jx
Result

Stability of Charge - Transfer Complexes of CS 2 with PH 3 and Its Derivatives: ab initio MRSDCI/CASSCF Study.

Annotation not available...

CF - Fyzikální chemie a teoretická chemie

  • 1994
    • •
  • Jx
Result

UV-Visible Absorption Spectra of [Ru(E)(E')(CO) 2 (iPr-DAB)](E=E'=SnPh 3 or Cl; E=SnPh 3 or Cl, E'=CH 3 ; iPr-DAB=N,N'-Di-isopropyl-1,4-diaza-1,3-butadiene): Combination of CASSCF/CASPT2 and TD-DFT

The UV-visible absorption spectra of [Ru(E)(É)(CO)2(iPr-DAB)] (E=É=SnPh3 or Cl; E=SnPh3 or Cl, É=CH3; iPr-DAB=N,N'-di-isopropyl-1,4-diaza-1,3-butadiene) are investigated using CASSCF/CASPT2 and TD-DFT calculations on the model complexes [Ru(...

CF - Fyzikální chemie a teoretická chemie

  • 2001
    • •
  • Jx
Result

Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

field (SA-CASSCF) method. FOMO-CASCI is therefore an attractive alternative for use-CASSCF. We also discuss some problematic cases for the FOMO-CASCI approach. Possible......

CF - Fyzikální chemie a teoretická chemie

  • 2010
    • •
  • Jx
Result

Theoretical study of the helio hydrogen cyanide dication HeCNH2+

calculations using a complete active space (CASSCF) and a second-order perturbation theory...

BG - Jaderná, atomová a molekulová fyzika, urychlovače

  • 2009
    • •
  • Jx
Result

Unveiling hidden dynamic correlations in CASSCF correlation energies by Hartree–Fock nodes

to explore CASSCF correlation energy contributions in selected molecular systems the full-valence active space CASSCF method, often believed to describe mostly non......

Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)

  • 2024
    • •
  • Jimp
    • •
  • Link
Result

Importance of Electron Correlation on the Geometry and Electronic Structure of [2Fe-2S] Systems: A Benchmark Study of the [Fe2S2(SCH3)4]2-,3-,4-, [Fe2S2(SCys)4]2-, [Fe2S2(S-p-tol)4]2-, and [Fe2S2(S-o-xyl)4]2- Complexes

-Fock methods, including complete active space self-consistent field (CASSCF predicts experimental geometries of low-spin multiplicity, while CASSCF does-spin electronic states for a given oxidation state. At the same time, CASS...

Physical chemistry

  • 2024
    • •
  • Jimp
    • •
  • Link
Result

On the Electronic Structure of CN-.

The CASSCF/MRCI electronic ground state wave functions and related electric properties of CN and its anion are analyzed with the purpose of obtaining information about the bonding and charge redistribution resulting from the electron attachm...

CF - Fyzikální chemie a teoretická chemie

  • 2002
    • •
  • Jx
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