Stochastic Generalized Active Space Self-Consistent Field: Theory and Application
Published 2021 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Stochastic Generalized Active Space Self-Consistent Field: Theory and Application
Authors
Keywords
-
Journal
Journal of Chemical Theory and Computation
Volume 18, Issue 1, Pages 251-272
Publisher
American Chemical Society (ACS)
Online
2021-12-13
DOI
10.1021/acs.jctc.1c00936
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
- (2021) Werner Dobrautz et al. Journal of Chemical Theory and Computation
- Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes
- (2021) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- GronOR: Massively parallel and GPU-accelerated non-orthogonal configuration interaction for large molecular systems
- (2020) T. P. Straatsma et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
- (2020) Alberto Baiardi 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
- Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
- (2020) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Extended separated-pair approximation for transition metal potential energy curves
- (2020) Shuhang J. Li et al. JOURNAL OF CHEMICAL PHYSICS
- The Molpro quantum chemistry package
- (2020) Hans-Joachim Werner et al. JOURNAL OF CHEMICAL PHYSICS
- Recent developments in the general atomic and molecular electronic structure system
- (2020) Giuseppe M. J. Barca et al. JOURNAL OF CHEMICAL PHYSICS
- Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
- (2020) Norm M. Tubman et al. Journal of Chemical Theory and Computation
- Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex
- (2020) Joonho Lee et al. Journal of Chemical Theory and Computation
- Reduced Common Molecular Orbital Basis for Nonorthogonal Configuration Interaction
- (2020) R. K. Kathir et al. Journal of Chemical Theory and Computation
- NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
- (2020) Kai Guther et al. JOURNAL OF CHEMICAL PHYSICS
- The FCIQMC Tailored Distinguishable Cluster Approach
- (2020) Eugenio Vitale et al. Journal of Chemical Theory and Computation
- Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces
- (2020) Oskar Weser et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The adaptive shift method in full configuration interaction quantum Monte Carlo: Development and applications
- (2020) Khaldoon Ghanem et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
- (2019) Chen Zhou et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins
- (2019) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- X-ray linear and non-linear spectroscopy of the ESCA molecule
- (2019) Artur Nenov et al. JOURNAL OF CHEMICAL PHYSICS
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
- (2019) Khaldoon Ghanem et al. JOURNAL OF CHEMICAL PHYSICS
- Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach
- (2018) Quan Manh Phung et al. Journal of Chemical Theory and Computation
- Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin
- (2018) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Ultrafast dissociation features in RIXS spectra of the water molecule
- (2018) Emelie Ertan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Exciting Determinants in Quantum Monte Carlo: Loading the Dice with Fast, Low-Memory Weights
- (2018) Verena A. Neufeld et al. Journal of Chemical Theory and Computation
- Orbital-Optimized Distinguishable Cluster Theory with Explicit Correlation
- (2018) Daniel Kats et al. Journal of Chemical Theory and Computation
- Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments, and parallel distribution
- (2017) N. S. Blunt et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
- (2017) Yann Garniron et al. JOURNAL OF CHEMICAL PHYSICS
- Robust and Efficient Spin Purification for Determinantal Configuration Interaction
- (2017) B. Scott Fales 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
- Cheap and Near Exact CASSCF with Large Active Spaces
- (2017) James E. T. Smith et al. Journal of Chemical Theory and Computation
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman 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
- Efficient Heat-Bath Sampling in Fock Space
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Separated-pair approximation and separated-pair pair-density functional theory
- (2016) Samuel O. Odoh et al. Chemical Science
- The ab-initio density matrix renormalization group in practice
- (2015) Roberto Olivares-Amaya 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
- Orbital Optimization in the Active Space Decomposition Model
- (2015) Inkoo Kim 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
- Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
- (2015) Catherine Overy et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. EUROPEAN PHYSICAL JOURNAL D
- Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
- (2014) Shane M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations
- (2014) Mariusz Radoń Journal of Chemical Theory and Computation
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Linear-scaling and parallelisable algorithms for stochastic quantum chemistry
- (2014) George H. Booth et al. MOLECULAR PHYSICS
- Density-matrix quantum Monte Carlo method
- (2014) N. S. Blunt et al. PHYSICAL REVIEW B
- The sign problem and population dynamics in the full configuration interaction quantum Monte Carlo method
- (2012) J. S. Spencer et al. JOURNAL OF CHEMICAL PHYSICS
- Investigation of the full configuration interaction quantum Monte Carlo method using homogeneous electron gas models
- (2012) James J. Shepherd et al. JOURNAL OF CHEMICAL PHYSICS
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
- (2011) D. M. Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- A new internally contracted multi-reference configuration interaction method
- (2011) K. R. Shamasundar 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
- The complete active space SCF method in a fock-matrix-based super-CI formulation
- (2010) Björn O. Roos INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
- (2010) Deidre Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- The Density Matrix Renormalization Group Algorithm in Quantum Chemistry
- (2010) Konrad Heinrich Marti et al. ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN 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
- A priori identification of configurational deadwood
- (2008) Laimutis Bytautas et al. CHEMICAL PHYSICS
- Delocalization errors in density functionals and implications for main-group thermochemistry
- (2008) Erin R. Johnson et al. JOURNAL OF CHEMICAL PHYSICS
- Coupled-cluster methods with perturbative inclusion of explicitly correlated terms: a preliminary investigation
- (2007) Edward F. Valeev PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationFind the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
Search