most citedAnalytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

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physics.chem-ph2015★ 28 cited

Analytical Energy Gradients in Range-Separated Hybrid Density Functional Theory with Random Phase Approximation

Bastien Mussard, Peter G. Szalay, János G. Ángyán

Analytical forces have been derived in the Lagrangian framework for several random phase approximation (RPA) correlated total energy methods based on the range separated hybrid (RS…