An atomic orbital-based formulation of the complete active space self-consistent field method on graphical processing units

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical energy gradients for second-order multireference perturbation theory using density fitting

(2013) Werner Győrffy et al.   JOURNAL OF CHEMICAL PHYSICS

Generating Efficient Quantum Chemistry Codes for Novel Architectures

(2012) Alexey V. Titov et al.   Journal of Chemical Theory and Computation

Electronically excited states and photodynamics: a continuing challenge

(2012) Felix Plasser et al.   THEORETICAL CHEMISTRY ACCOUNTS

Dynamic Precision for Electron Repulsion Integral Evaluation on Graphical Processing Units (GPUs)

(2011) Nathan Luehr et al.   Journal of Chemical Theory and Computation

Excited-State Electronic Structure with Configuration Interaction Singles and Tamm–Dancoff Time-Dependent Density Functional Theory on Graphical Processing Units

(2011) Christine M. Isborn et al.   Journal of Chemical Theory and Computation

On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

(2010) Brett I. Dunlap et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

The complete active space SCF method in a fock-matrix-based super-CI formulation

(2010) Björn O. Roos   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Kohn−Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

(2010) Elias Rudberg et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation

(2009) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Accurate ab initio density fitting for multiconfigurational self-consistent field methods

(2008) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation

(2008) Ivan S. Ufimtsev et al.   Journal of Chemical Theory and Computation

Photodynamics in Complex Environments:Ab InitioMultiple Spawning Quantum Mechanical/Molecular Mechanical Dynamics†

(2008) Aaron M. Virshup et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Optimizing Conical Intersections without Derivative Coupling Vectors:  Application to Multistate Multireference Second-Order Perturbation Theory (MS-CASPT2)†

(2007) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY B