Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations

Coupled-Cluster Valence-Bond Singles and Doubles for Strongly Correlated Systems: Block-Tensor Based Implementation and Application to Oligoacenes

(2017) Joonho Lee et al.   Journal of Chemical Theory and Computation

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

(2016) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

(2016) Jacob Fosso-Tande et al.   Journal of Chemical Theory and Computation

Semi-stochastic full configuration interaction quantum Monte Carlo: Developments and application

(2015) N. S. Blunt et al.   JOURNAL OF CHEMICAL PHYSICS

Systematic Expansion of Active Spaces beyond the CASSCF Limit: A GASSCF/SplitGAS Benchmark Study

(2015) Konstantinos D. Vogiatzis et al.   Journal of Chemical Theory and Computation

Variational Optimization of the Second-Order Density Matrix Corresponding to a Seniority-Zero Configuration Interaction Wave Function

(2015) Ward Poelmans et al.   Journal of Chemical Theory and Computation

Stochastic Multiconfigurational Self-Consistent Field Theory

(2015) Robert E. Thomas et al.   Journal of Chemical Theory and Computation

Molcas8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

(2015) Francesco Aquilante et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory

(2014) Shawn Horn et al.   THEORETICAL CHEMISTRY ACCOUNTS

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical Chemistry

Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications

(2011) Péter G. Szalay et al.   CHEMICAL REVIEWS

The two faces of static correlation

(2011) Joshua W. Hollett 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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Large-scale parallel configuration interaction. II. Two- and four-component double-group general active space implementation with application to BiH

(2010) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

Utilizing high performance computing for chemistry: parallel computational chemistry

(2010) Wibe A. de Jong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space

(2009) George H. Booth et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited†

(2009) Thomas Müller   JOURNAL OF PHYSICAL CHEMISTRY A

Large-scale parallel configuration interaction. I. Nonrelativistic and scalar-relativistic general active space implementation with application to (Rb–Ba)+

(2008) Stefan Knecht et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene

(2008) Debashree Ghosh et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space

(2008) Dominika Zgid et al.   JOURNAL OF CHEMICAL PHYSICS

Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian

(2008) Gergely Gidofalvi et al.   JOURNAL OF CHEMICAL PHYSICS