Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

MCSCF method, shielding calculations

Wigglesworth et al. have used LAOs to calculate nuclear shielding surfaces for water and its isotopes at the MCSCF level. The correlated surface for the proton is found to be similar to that obtained in an earlier uncorrelated calculation, but the oxygen surface is considerably changed in the correlated MCSCF method. An accurate force field has been used to represent the nuclear motion and good agreement with experimental isotope shifts has been found. Similar calculations have been performed for acetylene. ... [Pg.304]

Figure 6.8 shows the performance of MP and CC methods in the calculation of the B shielding constant in boron monohydride in comparison with FCI. BH is a challenging case with rather large correlation effects of about 80 ppm. (The BH results have been reported in [55], [57], and [148]. Note that extensive MCSCF calculations for BH (within the MC-... [Pg.393]

See other pages where MCSCF method, shielding calculations is mentioned: [Pg.588]    [Pg.395]    [Pg.6]    [Pg.134]    [Pg.135]    [Pg.44]    [Pg.57]    [Pg.550]    [Pg.302]    [Pg.303]    [Pg.305]    [Pg.500]    [Pg.179]   
See also in sourсe #XX -- [ Pg.6 , Pg.7 ]



SEARCH



MCSCF

Methods calculation method

© 2024 chempedia.info