Shape and energy consistent pseudopotentials for correlated electron systems

Correlated electron pseudopotentials for 3d-transition metals

(2015) J. R. Trail et al.   JOURNAL OF CHEMICAL PHYSICS

Pseudopotentials for correlated electron systems

(2013) J. R. Trail et al.   JOURNAL OF CHEMICAL PHYSICS

Correlation Consistent Gaussian Basis Sets for H, B–Ne with Dirac–Fock AREP Pseudopotentials: Applications in Quantum Monte Carlo Calculations

(2013) Jiawei Xu et al.   Journal of Chemical Theory and Computation

Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite Procedures

(2012) Bun Chan et al.   Journal of Chemical Theory and Computation

Quantum Monte Carlo and Related Approaches

(2011) Brian M. Austin et al.   CHEMICAL REVIEWS

Relativistic Pseudopotentials: Their Development and Scope of Applications

(2011) Michael Dolg et al.   CHEMICAL REVIEWS

First principles study of the ground and excited states of FeO, FeO+, and FeO−

(2011) Constantine N. Sakellaris et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Character for 3d Transition-Metal-Containing Molecules

(2011) Wanyi Jiang et al.   Journal of Chemical Theory and Computation

Molpro: a general-purpose quantum chemistry program package

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

Calibration study of the CCSD(T)-F12a/b methods for C2 and small hydrocarbons

(2010) David Feller et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic Structure and Bonding of the Early 3d-Transition Metal Diatomic Oxides and Their Ions: ScO0,±, TiO0,±, CrO0,±, and MnO0,±†

(2010) Evangelos Miliordos et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Theory and applications of atomic and ionic polarizabilities

(2010) J Mitroy et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Multiconfiguration electron density function for the ATSP2K-package

(2009) A. Borgoo et al.   COMPUTER PHYSICS COMMUNICATIONS

Continuum variational and diffusion quantum Monte Carlo calculations

(2009) R J Needs et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations

(2008) M. Burkatzki et al.   JOURNAL OF CHEMICAL PHYSICS