Higher order alchemical derivatives from coupled perturbed self-consistent field theory

Derivative studies in hartree-fock and møller-plesset theories

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

Alchemical derivatives of reaction energetics

(2010) Daniel Sheppard et al.   JOURNAL OF CHEMICAL PHYSICS

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation

(2010) Ulf Ekström et al.   Journal of Chemical Theory and Computation

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

(2010) Fenglai Liu et al.   MOLECULAR PHYSICS

The ab initio calculation of molecular electric, magnetic and geometric properties

(2010) Radovan Bast et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate ab initio energy gradients in chemical compound space

(2009) O. Anatole von Lilienfeld   JOURNAL OF CHEMICAL PHYSICS

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS