Configuration interaction singles natural orbitals: An orbital basis for an efficient and size intensive multireference description of electronic excited states

Communication: Smoothing out excited-state dynamics: Analytical gradients for dynamically weighted complete active space self-consistent field

(2014) W. J. Glover   JOURNAL OF CHEMICAL PHYSICS

The Variationally Orbital-Adapted Configuration Interaction Singles (VOA-CIS) Approach to Electronically Excited States

(2014) Xinle Liu et al.   Journal of Chemical Theory and Computation

Communication: Active-space decomposition for molecular dimers

(2013) Shane M. Parker et al.   JOURNAL OF CHEMICAL PHYSICS

Reducing the propensity for unphysical wavefunction symmetry breaking in multireference calculations of the excited states of semiconductor clusters

(2013) Yinan Shu et al.   JOURNAL OF CHEMICAL PHYSICS

SplitGAS Method for Strong Correlation and the Challenging Case of Cr2

(2013) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited State Potential Energy Surfaces

(2013) Zhen Lu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Photocatalytic Degradation of Ni(II)-Cyano and Co(III)-Cyano Complexes

(2013) Khemarath Osathaphan et al.   WATER AIR AND SOIL POLLUTION

Communication: Adjusting charge transfer state energies for configuration interaction singles: Without any parameterization and with minimal cost

(2012) Xinle Liu et al.   JOURNAL OF CHEMICAL PHYSICS

High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States

(2012) Zhen Lu et al.   Journal of Chemical Theory and Computation

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

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

The generalized active space concept in multiconfigurational self-consistent field methods

(2011) Dongxia Ma et al.   JOURNAL OF CHEMICAL PHYSICS

Beyond the Random-Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

(2011) Xinguo Ren et al.   PHYSICAL REVIEW LETTERS

Molpro: a general-purpose quantum chemistry program package

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

Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

(2010) Petr Slavíček et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method

(2010) Sudip Chattopadhyay et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The perfect quadruples model for electron correlation in a valence active space

(2009) John A. Parkhill 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

Full potential energy curve for N2 by the reduced multireference coupled-cluster method

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Electronic structure of organic diradicals: Evaluation of the performance of coupled-cluster methods

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

Partially linearized, fully size-extensive, and reduced multireference coupled-cluster methods. II. Applications and performance

(2008) Xiangzhu Li et al.   JOURNAL OF CHEMICAL PHYSICS

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