Efficient implementation of the analytic second derivatives of Hartree–Fock and hybrid DFT energies: a detailed analysis of different approximations

Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space

(2013) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Molecular Hessian Calculations for CC2 and MP2 Combined with the Resolution of Identity Approximation

(2013) Daniel H. Friese et al.   Journal of Chemical Theory and Computation

Analytical First and Second Derivatives for a Fully Polarizable QM/Classical Hamiltonian

(2012) Filippo Lipparini et al.   Journal of Chemical Theory and Computation

The resolution of identity and chain of spheres approximations for the LPNO-CCSD singles Fock term

(2012) Róbert Izsák et al.   MOLECULAR PHYSICS

An overlap fitted chain of spheres exchange method

(2011) Róbert Izsák et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient time-dependent density functional theory approximations for hybrid density functionals: Analytical gradients and parallelization

(2011) Taras Petrenko et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Calculation of QM/MM Frequencies with the Mobile Block Hessian

(2011) An Ghysels et al.   Journal of Chemical Theory and Computation

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Derivative studies in hartree-fock and møller-plesset theories

(2010) J. A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Efficient Structure Optimization with Second-Order Many-Body Perturbation Theory: The RIJCOSX-MP2 Method

(2010) Simone Kossmann et al.   Journal of Chemical Theory and Computation

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange

(2008) Frank Neese et al.   CHEMICAL PHYSICS

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

(2008) V. Lotrich et al.   JOURNAL OF CHEMICAL PHYSICS