Analytical First Derivatives of the SCF Energy for the Conductor-Like Polarizable Continuum Model With Non-Static Radii

von Wittmann, Lukas
Veröffentlicht in: Journal of computational chemistry (2025)

Implicit solvation in domain based pair natural orbital coupled cluster (DLPNO-CCSD) theory

von Garcia-Ratés, Miquel
Veröffentlicht in: Journal of computational chemistry (2021)

Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme

von Garcia-Ratés, Miquel
Veröffentlicht in: Journal of computational chemistry (2020)

Efficient implementation of the analytical second derivatives of hartree-fock and hybrid DFT energies within the framework of the conductor-like polarizable continuum model

von Garcia-Ratés, Miquel
Veröffentlicht in: Journal of computational chemistry (2019)