Analytical derivatives, forces, force constants, molecular geometries, and related response properties in electronic structure theory

Ultrafast Quantum Mechanics/Molecular Mechanics Monte Carlo simulations using generalized multipole polarizabilities

(2012) Tomasz Janowski et al.   CHEMICAL PHYSICS LETTERS

Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients

(2011) Toru Shiozaki et al.   JOURNAL OF CHEMICAL PHYSICS

Columbus-a program system for advanced multireference theory calculations

(2011) Hans Lischka et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Vibrational circular dichroism

(2011) Gábor Magyarfalvi et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Software design of ACES III with the super instruction architecture

(2011) Erik Deumens et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Psi4: an open-source ab initio electronic structure program

(2011) Justin M. Turney et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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