Wyniki wyszukiwania dla: ab initio quantum chemistry methods - MOST Wiedzy

Twoje konto

zaloguj

Wyszukiwarka

Wyniki wyszukiwania dla: ab initio quantum chemistry methods

Filtry

wszystkich: 307
wybranych: 3

wyczyść wszystkie filtry

Filtry wybranego katalogu

wyczyść Filtry wybranego katalogu

Wyniki wyszukiwania dla: ab initio quantum chemistry methods

  • The ab initio and experimental study of the spectroscopic and magnetic properties of Ho(III)-EDTA

    Dane Badawcze
    open access
    • M. Krośnicki
    • M. Eggen

    In this dataset, the ab initio calculations of the electronic structure and the magnetic properties are discussed in the context of the experimental data for the Ho–EDTA complex. In the calculations different models of the cluster have been applied to examine the influence of various parts of the environment of the Ho(III)-EDTA complex on its properties....

  • The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

    Dane Badawcze
    open access
    • M. Krośnicki

    The developments of the open-source OpenMolcas chemistry software environment since spring 2020 are described, with a focus on novel functionalities accessible in the stable branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic...

  • Continuum orbitals in low energy scattering of electrons from Ar, Kr, Xe, Rn and Og atoms

    Dane Badawcze
    open access

    The dataset includes relativistic continuum electron wave functions (continuum orbitals, continuum spinors) for elastic scattering of electrons from Argon (Ar), Krypton (Kr), Xenon (Xe), Radon (Rn) and Oganesson (Og) atoms, calculated using the Multiconfiguration Dirac-Hartree-Fock method (MCDHF), at very low electron energies (0.0001 - 0.001 eV). Only...