Simon D. Smart

The ORCA quantum chemistry program package

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Comparison of many‐particle representations for selected‐CI I: A tree based approach

The ab-initio density matrix renormalization group in practice

Standard Practices of Reticular Chemistry

Electron Injection from Copper Diimine Sensitizers into TiO₂: Structural Effects and Their Implications for Solar Energy Conversion Devices

Comparison of Many-Particle Representations for Selected Configuration Interaction: II. Numerical Benchmark Calculations

TD-DFT benchmarks: A review

Software update: The ORCA program system—Version 5.0

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

Efficient formulation of full configuration interaction quantum Monte Carlo in a spin eigenbasis via the graphical unitary group approach

Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins