most citedWavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC

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physics.chem-ph2021★ 11 cited

Wavefunction-based electrostatic-embedding QM/MM using CFOUR through MiMiC

Till Kirsch, Jógvan Magnus Haugaard Olsen, Viacheslav Bolnykh +5

We present an interface of the wavefunction-based quantum-chemical software CFOUR to the multiscale modeling framework MiMiC. Electrostatic embedding of the quantummechanical (QM)…