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Title: Multireference Electron Correlation Methods: Journeys along Potential Energy Surfaces

Journal Article · · Chemical Reviews
ORCiD logo [1];  [2];  [3]; ORCiD logo [4]; ORCiD logo [5]
  1. Chungbuk National Univ., Cheongju (Korea)
  2. Northwestern Univ., Evanston, IL (United States)
  3. Workday, Boulder, CO (United States)
  4. Northwestern Univ., Evanston, IL (United States); Quantum Simulation Technologies, Inc., Cambridge, MA (United States)
  5. Univ. of South Dakota, Vermillion, SD (United States)
+ Show Author Affiliations

Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way and, therefore, can yield accurate and predictive results even when single-reference methods or multiconfigurational self-consistent field theory fails. One of their most prominent applications in quantum chemistry is the exploration of potential energy surfaces. This includes the optimization of molecular geometries, such as equilibrium geometries and conical intersections and on-the-fly photodynamics simulations, both of which depend heavily on the ability of the method to properly explore the potential energy surface. Because such applications require nuclear gradients and derivative couplings, the availability of analytical nuclear gradients greatly enhances the scope of quantum chemical methods. This review focuses on the developments and advances made in the past two decades. A detailed account of the analytical nuclear gradient and derivative coupling theories is presented. Emphasis is given to the software infrastructure that allows one to make use of these methods. Notable applications of multireference electron correlation methods to chemistry, including geometry optimizations and on-the-fly dynamics, are summarized at the end followed by a discussion of future prospects.

Research Organization:
Univ. of South Dakota, Vermillion, SD (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)
Grant/Contract Number:
FG02-13ER16398; SC0010265
OSTI ID:
1634986
Journal Information:
Chemical Reviews, Vol. 120, Issue 13; ISSN 0009-2665
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 68 works
Citation information provided by
Web of Science

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Computing the Ultrafast and Radiationless Electronic Excited State Decay of Cytosine and 5‐methyl‐cytosine Cations: Uncovering the Role of Dynamic Electron Correlation journal May 2019
Nonradiative Deactivation Mechanisms of Uracil, Thymine, and 5-Fluorouracil: A Comparative ab Initio Study journal December 2011
Pyrazine excited states revisited using the extended multi-state complete active space second-order perturbation method journal January 2013
BAGEL: Brilliantly Advanced General Electronic-structure Library: BAGEL journal August 2017
A comprehensive benchmark of the XMS-CASPT2 method for the photochemistry of a retinal chromophore model journal August 2018
Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene journal February 2006
The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems journal August 2007
Strikingly Different Effects of Hydrogen Bonding on the Photodynamics of Individual Nucleobases in DNA: Comparison of Guanine and Cytosine journal August 2012
Critical appraisal of the fewest switches algorithm for surface hopping journal April 2007
A general method to describe intersystem crossing dynamics in trajectory surface hopping journal March 2015
SHARC: ab Initio Molecular Dynamics with Surface Hopping in the Adiabatic Representation Including Arbitrary Couplings journal March 2011
Non-adiabatic and intersystem crossing dynamics in SO 2 . II. The role of triplet states in the bound state dynamics studied by surface-hopping simulations journal May 2014
Excited state dynamics in SO 2 . I. Bound state relaxation studied by time-resolved photoelectron-photoion coincidence spectroscopy journal May 2014
The origin of efficient triplet state population in sulfur-substituted nucleobases journal October 2016
Ab initio molecular dynamics relaxation and intersystem crossing mechanisms of 5-azacytosine journal January 2017
Highly efficient surface hopping dynamics using a linear vibronic coupling model journal January 2019
Excited-state non-adiabatic dynamics simulations of pyrrole journal April 2009
Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment journal February 2013
The Spectroscopy of Formaldehyde and Thioformaldehyde journal October 1983
Highly Varying Photophysical Properties of Thiocarbonyls:  Validation of Fundamental Theoretical Concepts of Electronic Radiationless Transitions journal April 2002
The Influence of the Electronic Structure Method on Intersystem Crossing Dynamics. The Case of Thioformaldehyde journal April 2019
Protonic Gating of Excited-State Twisting and Charge Localization in GFP Chromophores: A Mechanistic Hypothesis for Reversible Photoswitching journal February 2010
Non-adiabatic dynamics of isolated green fluorescent protein chromophore anion journal December 2014
Ab Initio Molecular Dynamics of Excited-State Intramolecular Proton Transfer Using Multireference Perturbation Theory † journal November 2007
Ultrafast internal conversion in ethylene. I. The excited state lifetime journal June 2011
Ultrafast internal conversion in ethylene. II. Mechanisms and pathways for quenching and hydrogen elimination journal March 2012
Role of Rydberg States in the Photochemical Dynamics of Ethylene journal December 2011
Between ethylene and polyenes - the non-adiabatic dynamics of cis-dienes journal January 2012
Substituent Effects on Dynamics at Conical Intersections: Cyclopentadienes journal April 2010
Hexamethylcyclopentadiene: time-resolved photoelectron spectroscopy and ab initio multiple spawning simulations journal January 2014
Excited state non-adiabatic dynamics of the smallest polyene, trans 1,3-butadiene. II. Ab initio multiple spawning simulations journal April 2018
Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model trans -Protonated Schiff Base journal November 2015
Rich Athermal Ground-State Chemistry Triggered by Dynamics through a Conical Intersection journal October 2016
Nonadiabatic ab initio molecular dynamics of photoisomerization reaction between 1,3-cyclohexadiene and 1,3,5-cis-hexatriene journal September 2015
QM/MM nonadiabatic dynamics simulations on photoinduced Wolff rearrangements of 1,2,3-thiadiazole journal June 2017
Molecular dynamics and metadynamics simulations of [2 + 2] photocycloaddition journal November 2017
Control of 1,3-Cyclohexadiene Photoisomerization Using Light-Induced Conical Intersections journal December 2011
Photo-induced 1,3-cyclohexadiene ring opening reaction: Ab initio on-the-fly nonadiabatic molecular dynamics simulation journal February 2016
Imaging Molecular Motion: Femtosecond X-Ray Scattering of an Electrocyclic Chemical Reaction journal June 2015
Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction journal April 2017
The photochemical ring-opening of 1,3-cyclohexadiene imaged by ultrafast electron diffraction journal April 2019
Direct Observation of Ground-State Product Formation in a 1,3-Cyclohexadiene Ring-Opening Reaction journal January 2015
Beyond the van der Lugt/Oosterhoff Model: When the Conical Intersection Seam and the S 1 Minimum Energy Path Do Not Cross journal January 2010
Probing ultrafast dynamics in photoexcited pyrrole: timescales for 1πσ* mediated H-atom elimination journal January 2013
Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy journal September 2010
Timescales of N–H bond dissociation in pyrrole: a nonadiabatic dynamics study journal January 2015
Insights into the deactivation of 5-bromouracil after ultraviolet excitation
  • Peccati, Francesca; Mai, Sebastian; González, Leticia
  • Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 375, Issue 2092 https://doi.org/10.1098/rsta.2016.0202
journal March 2017
Analytical energy gradients for explicitly correlated wave functions. I. Explicitly correlated second-order Møller-Plesset perturbation theory journal December 2017
Analytical energy gradients for explicitly correlated wave functions. II. Explicitly correlated coupled cluster singles and doubles with perturbative triples corrections: CCSD(T)-F12 journal March 2018
Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran journal September 2013
Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes journal June 2015
Density matrix renormalization group (DMRG) method as a common tool for large active-space CASSCF/CASPT2 calculations journal March 2017
Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2) journal September 2016
SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory journal March 2016
Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2) journal June 2019
The PNO–MP2 gradient and its application to molecular geometry optimisations journal December 2016
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2) journal April 2019
Complete OSV-MP2 Analytical Gradient Theory for Molecular Structure and Dynamics Simulations journal November 2019

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
theoretical chemistry
mutireference electron correlation methods
analytical gradients
reaction products
coupling reactions
Lagrangians
mathematical methods
electron correlation