An atomic orbital-based formulation of analytical gradients and nonadiabatic coupling vector elements for the state-averaged complete active space self-consistent field method on graphical processing units

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

(2015) Edward G. Hohenstein 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

Exploring the Conical Intersection Seam: The Seam Space Nudged Elastic Band Method

(2012) Toshifumi Mori et al.   Journal of Chemical Theory and Computation

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

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

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

Potential Energy Landscape of the Electronic States of the GFP Chromophore in Different Protonation Forms: Electronic Transition Energies and Conical Intersections

(2010) I. V. Polyakov et al.   Journal of Chemical Theory and Computation

A diabatic three-state representation of photoisomerization in the green fluorescent protein chromophore

(2009) Seth Olsen et al.   JOURNAL OF CHEMICAL PHYSICS

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

Ab Initio Multiple Spawning Dynamics of Excited Butadiene: Role of Charge Transfer

(2009) Benjamin G. Levine et al.   JOURNAL OF PHYSICAL CHEMISTRY A

DL-FIND: An Open-Source Geometry Optimizer for Atomistic Simulations†

(2009) Johannes Kästner et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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