most citedEfficient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome

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physics.chem-ph2019★ 24 cited

Efficient analytic second derivative of electrostatic embedding QM/MM energy: normal mode analysis of plant cryptochrome

Karno Schwinn, Nicolas Ferré, Miquel Huix-Rotllant

Analytic second derivatives of electrostatic embedding (EE) quantum mechanics/molecular mechanics (QM/MM) energy are important for performing vibrational analysis and simulating vi…