The shape of a unit negative MM-atom charge after expansion using partial wave orbitals and polarization by the QM system of a molecule when the charge is placed aligned (slightly off, to offset singularity in the potential) with the nuclear axis.
The shape of a unit negative MM-atom charge after expansion using partial wave orbitals and polarization by the QM system of a molecule when the charge is placed along a perpendicular bisector to the nuclear axis.
Angular correlations of a water dimer.
Normalized coefficients as obtained from variational approach.
Demonstrating the effect of -wave contribution: QM/MM results for the geometry of a water dimer using QM/MM[MT-BLYP] . [Coefficients and are given in their unnormalized form (inputs); the code normalizes them.]
QM, MM, and QM/MM results for the structure and binding energy of the water dimer.
Results for the structural data of the hydrogen sulfide dimer.
The EA and IP of cofactor calculated with various partial wave expansions for the MM point charge.
QM/MM interaction energy of (MM) and the heme (QM), evaluated with partial wave expansion for MM-atom charges up to - and -orbitals.
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