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

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

(2021) Vijay Gopal Chilkuri et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2021) Yang Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework

(2020) Robert J. Anderson et al.   JOURNAL OF CHEMICAL PHYSICS

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method

(2020) Daniel S. Levine et al.   Journal of Chemical Theory and Computation

Iterative Configuration Interaction with Selection

(2020) Ning Zhang et al.   Journal of Chemical Theory and Computation

The ORCA quantum chemistry program package

(2020) Frank Neese et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference configuration interaction and perturbation theory without reduced density matrices

(2019) Ankit Mahajan et al.   JOURNAL OF CHEMICAL PHYSICS

Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction

(2018) B. Scott Fales et al.   Journal of Chemical Theory and Computation

Selected configuration interaction dressed by perturbation

(2018) Yann Garniron et al.   JOURNAL OF CHEMICAL PHYSICS

Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations

(2017) Naoki Nakatani et al.   JOURNAL OF CHEMICAL PHYSICS

Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes

(2017) Alexander Yu. Sokolov et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

(2017) Leon Freitag et al.   Journal of Chemical Theory and Computation

Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory

(2017) Sandeep Sharma et al.   Journal of Chemical Theory and Computation

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

(2017) Kristine Pierloot et al.   Journal of Chemical Theory and Computation

A toolchain for the automatic generation of computer codes for correlated wavefunction calculations

(2017) Martin Krupička et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

(2016) Michael Roemelt et al.   JOURNAL OF CHEMICAL PHYSICS

DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes

(2016) Sebastian Wouters et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of fully internally and strongly contracted multireference configuration interaction procedures

(2016) Kantharuban Sivalingam et al.   JOURNAL OF CHEMICAL PHYSICS

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

Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

(2016) Quan Manh Phung et al.   Journal of Chemical Theory and Computation

N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)

(2016) Sheng Guo 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

Adaptive multiconfigurational wave functions

(2014) Francesco A. Evangelista   JOURNAL OF CHEMICAL PHYSICS

Multireference configuration interaction theory using cumulant reconstruction with internal contraction of density matrix renormalization group wave function

(2013) Masaaki Saitow et al.   JOURNAL OF CHEMICAL PHYSICS

New implementation of the configuration-based multi-reference second order perturbation theory

(2012) Yibo Lei et al.   JOURNAL OF CHEMICAL PHYSICS

Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer

(2011) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory

(2010) Takeshi Yanai et al.   JOURNAL OF CHEMICAL PHYSICS

Spinfree formulation of reduced density matrices, density cumulants and generalised normal ordering

(2010) Werner Kutzelnigg et al.   MOLECULAR PHYSICS

A study of cumulant approximations to n-electron valence multireference perturbation theory

(2009) Dominika Zgid et al.   JOURNAL OF 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

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

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