X-ray linear and non-linear spectroscopy of the ESCA molecule
Abstract
Linear and nonlinear X-ray spectroscopy hold the promise to provide a complementary tool to the available ample body of terahertz to UV spectroscopic techniques, disclosing information about the electronic structure and the dynamics of a large variety of systems, spanning from transition metals to organic molecules. While experimental free electron laser facilities continue to develop, theory may take the lead in modeling and inspiring new cutting edge experiments, paving the way to their future use. As an example, the not-yet-available two-dimensional coherent X-ray spectroscopy (2DCXS), conceptually similar to 2D-NMR, is expected to provide a wealth of information about molecular structure and dynamics with an unprecedented level of detail. In the present contribution, we focus on the simulation of linear and non-linear (2DCXS) spectra of the ESCA molecule. The molecule has four inequivalent carbon K-edges and has been widely used as a benchmark for photoelectron spectroscopy. Here, two theoretical approaches for the computation of the system manifold of states, namely, TDDFT and RASSCF/RASPT2, are compared, and the possible signals that may appear in a 2DCXS experiment and their origin are surveyed.
- Authors:
-
- Univ. degli Studi di Bologna (Italy)
- Univ. of California, Irvine, CA (United States)
- Publication Date:
- Research Org.:
- Univ. of California, Irvine, CA (United States); Univ. of Bologna (Italy)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division
- OSTI Identifier:
- 1613248
- Alternate Identifier(s):
- OSTI ID: 1865263
- Grant/Contract Number:
- SC0019484
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Chemical Physics
- Additional Journal Information:
- Journal Volume: 151; Journal Issue: 11; Journal ID: ISSN 0021-9606
- Publisher:
- American Institute of Physics (AIP)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; Chemistry; Physics; Feynman diagrams; Transition moment; Spectroscopy; Four wave mixing; Band gap; Gas phase; Restricted active-space self-consistent field method; Atomic spectral lines; Free electron lasers
Citation Formats
Nenov, Artur, Segatta, Francesco, Bruner, Adam, Mukamel, Shaul, and Garavelli, Marco. X-ray linear and non-linear spectroscopy of the ESCA molecule. United States: N. p., 2019.
Web. doi:10.1063/1.5116699.
Nenov, Artur, Segatta, Francesco, Bruner, Adam, Mukamel, Shaul, & Garavelli, Marco. X-ray linear and non-linear spectroscopy of the ESCA molecule. United States. https://doi.org/10.1063/1.5116699
Nenov, Artur, Segatta, Francesco, Bruner, Adam, Mukamel, Shaul, and Garavelli, Marco. Wed .
"X-ray linear and non-linear spectroscopy of the ESCA molecule". United States. https://doi.org/10.1063/1.5116699. https://www.osti.gov/servlets/purl/1613248.
@article{osti_1613248,
title = {X-ray linear and non-linear spectroscopy of the ESCA molecule},
author = {Nenov, Artur and Segatta, Francesco and Bruner, Adam and Mukamel, Shaul and Garavelli, Marco},
abstractNote = {Linear and nonlinear X-ray spectroscopy hold the promise to provide a complementary tool to the available ample body of terahertz to UV spectroscopic techniques, disclosing information about the electronic structure and the dynamics of a large variety of systems, spanning from transition metals to organic molecules. While experimental free electron laser facilities continue to develop, theory may take the lead in modeling and inspiring new cutting edge experiments, paving the way to their future use. As an example, the not-yet-available two-dimensional coherent X-ray spectroscopy (2DCXS), conceptually similar to 2D-NMR, is expected to provide a wealth of information about molecular structure and dynamics with an unprecedented level of detail. In the present contribution, we focus on the simulation of linear and non-linear (2DCXS) spectra of the ESCA molecule. The molecule has four inequivalent carbon K-edges and has been widely used as a benchmark for photoelectron spectroscopy. Here, two theoretical approaches for the computation of the system manifold of states, namely, TDDFT and RASSCF/RASPT2, are compared, and the possible signals that may appear in a 2DCXS experiment and their origin are surveyed.},
doi = {10.1063/1.5116699},
journal = {Journal of Chemical Physics},
number = 11,
volume = 151,
place = {United States},
year = {Wed Sep 18 00:00:00 EDT 2019},
month = {Wed Sep 18 00:00:00 EDT 2019}
}
Web of Science
Works referenced in this record:
Time-dependent exchange-correlation current density functionals with memory
journal, November 2004
- Kurzweil, Yair; Baer, Roi
- The Journal of Chemical Physics, Vol. 121, Issue 18
Insights into the Geometric and Electronic Structure of Transition Metal Centers from Valence-to-Core X-ray Emission Spectroscopy
journal, September 2015
- Pollock, Christopher J.; DeBeer, Serena
- Accounts of Chemical Research, Vol. 48, Issue 11
Time-dependent i-DFT exchange-correlation potentials with memory: Applications to the out-of-equilibrium Anderson model
text, January 2018
- Kurth, S.; Stefanucci, G.
- arXiv
About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error
journal, October 2005
- Ruiz, Eliseo; Alvarez, Santiago; Cano, Joan
- The Journal of Chemical Physics, Vol. 123, Issue 16
Real-Time TDDFT Studies of Exciton Decay and Transfer in Silver Nanowire Arrays
journal, March 2015
- Peng, Bo; Lingerfelt, David B.; Ding, Feizhi
- The Journal of Physical Chemistry C, Vol. 119, Issue 11
The Lack of Resonance Problem in Coherent Control with Real-Time Time-Dependent Density Functional Theory
journal, February 2012
- Raghunathan, Shampa; Nest, Mathias
- Journal of Chemical Theory and Computation, Vol. 8, Issue 3
Diffraction-Detected Sum Frequency Generation: Novel Ultrafast X-ray Probe of Molecular Dynamics
journal, June 2018
- Rouxel, Jérémy R.; Kowalewski, Markus; Mukamel, Shaul
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 12
Benchmark results and theoretical treatments for valence-to-core x-ray emission spectroscopy in transition metal compounds
journal, September 2017
- Mortensen, D. R.; Seidler, G. T.; Kas, Joshua J.
- Physical Review B, Vol. 96, Issue 12
The ESCA molecule—Historical remarks and new results
journal, September 2012
- Travnikova, Oksana; Børve, Knut J.; Patanen, Minna
- Journal of Electron Spectroscopy and Related Phenomena, Vol. 185, Issue 8-9
Monitoring nonadiabatic avoided crossing dynamics in molecules by ultrafast X-ray diffraction
journal, September 2017
- Kowalewski, Markus; Bennett, Kochise; Mukamel, Shaul
- Structural Dynamics, Vol. 4, Issue 5
Adiabatic approximation in time-dependent reduced-density-matrix functional theory
journal, April 2010
- Requist, Ryan; Pankratov, Oleg
- Physical Review A, Vol. 81, Issue 4
Peak-Shifting in Real-Time Time-Dependent Density Functional Theory
journal, September 2015
- Provorse, Makenzie R.; Habenicht, Bradley F.; Isborn, Christine M.
- Journal of Chemical Theory and Computation, Vol. 11, Issue 10
Fingerprints of electronic, spin and structural dynamics from resonant inelastic soft X-ray scattering in transient photo-chemical species
text, January 2019
- Norell, Jesper; Jay, Raphael M.; Hantschmann, Markus
- Universität Potsdam
Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy
journal, April 2016
- Nguyen, Triet S.; Koh, Joong Hoon; Lefelhocz, Susan
- The Journal of Physical Chemistry Letters, Vol. 7, Issue 8
Time-resolved spectroscopy in time dependent density functional theory: An exact condition
text, January 2014
- Fuks, Johanna I.; Luo, Kai; Sandoval, Ernesto D.
- arXiv
Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, September 2013
- Lopata, Kenneth; Govind, Niranjan
- Journal of Chemical Theory and Computation, Vol. 9, Issue 11
A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2)
journal, September 2004
- Ghigo, Giovanni; Roos, Björn O.; Malmqvist, Per-Åke
- Chemical Physics Letters, Vol. 396, Issue 1-3
Time-dependent i-DFT exchange-correlation potentials with memory: applications to the out-of-equilibrium Anderson model
journal, June 2018
- Kurth, Stefan; Stefanucci, Gianluca
- The European Physical Journal B, Vol. 91, Issue 6
Time-Dependent Density Functional Theory Study of the X-ray Absorption Spectroscopy of Acetylene, Ethylene, and Benzene on Si(100)
journal, January 2007
- Besley, Nicholas A.; Noble, Adam
- The Journal of Physical Chemistry C, Vol. 111, Issue 8
Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime
journal, September 2017
- Kowalewski, Markus; Fingerhut, Benjamin P.; Dorfman, Konstantin E.
- Chemical Reviews, Vol. 117, Issue 19
Core and valence excitations in resonant X-ray spectroscopy using restricted excitation window time-dependent density functional theory
journal, November 2012
- Zhang, Yu; Biggs, Jason D.; Healion, Daniel
- The Journal of Chemical Physics, Vol. 137, Issue 19
Coherent control with a short-wavelength Free Electron Laser
text, January 2017
- Prince, K. C.; Allaria, E.; Callegari, C.
- arXiv
Description of the Ground-State Covalencies of the Bis(dithiolato) Transition-Metal Complexes from X-ray Absorption Spectroscopy and Time-Dependent Density-Functional Calculations
journal, March 2007
- Ray, Kallol; DeBeer George, Serena; Solomon, Edward I.
- Chemistry - A European Journal, Vol. 13, Issue 10
Center of mass and relative motion in time dependent density functional theory
text, January 1994
- Vignale, G.
- arXiv
Soft X-ray Spectroscopy of the Amine Group: Hydrogen Bond Motifs in Alkylamine/Alkylammonium Acid–Base Pairs
journal, July 2018
- Ekimova, Maria; Kubin, Markus; Ochmann, Miguel
- The Journal of Physical Chemistry B, Vol. 122, Issue 31
An efficient first principles method for molecular pump-probe NEXAFS spectra: Application to thymine and azobenzene
journal, October 2018
- Ehlert, Christopher; Gühr, Markus; Saalfrank, Peter
- The Journal of Chemical Physics, Vol. 149, Issue 14
Operation of a free-electron laser from the extreme ultraviolet to the water window
journal, June 2007
- Ackermann, W.; Asova, G.; Ayvazyan, V.
- Nature Photonics, Vol. 1, Issue 6
Chemical Understanding of the Limited Site-Specificity in Molecular Inner-Shell Photofragmentation
journal, February 2018
- Inhester, Ludger; Oostenrijk, Bart; Patanen, Minna
- The Journal of Physical Chemistry Letters, Vol. 9, Issue 5
Ab initio MO SCF calculations of ESCA shifts in sulphur-containing molecules
journal, January 1970
- Gelius, U.; Roos, B.; Siegbahn, P.
- Chemical Physics Letters, Vol. 4, Issue 8
Relativistic atomic natural orbital type basis sets for the alkaline and alkaline-earth atoms applied to the ground-state potentials for the corresponding dimers
journal, December 2003
- Roos, Björn O.; Veryazov, Valera; Widmark, Per-Olof
- Theoretical Chemistry Accounts, Vol. 111, Issue 2-6
Electron Spectroscopy for Chemical Analysis (E.S.C.A.)
journal, November 1970
- Siegbahn, K.
- Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, Vol. 268, Issue 1184
Many-body theory of core holes
journal, July 1980
- Cederbaum, L. S.; Domcke, W.; Schirmer, J.
- Physical Review A, Vol. 22, Issue 1
Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin−Bacteriochlorin and Bacteriochlorophyll−Spheroidene Complexes
journal, March 2004
- Dreuw, Andreas; Head-Gordon, Martin
- Journal of the American Chemical Society, Vol. 126, Issue 12
Local Density-Functional Theory of Frequency-Dependent Linear Response
journal, August 1986
- Gross, E. K. U.; Kohn, Walter
- Physical Review Letters, Vol. 57, Issue 7
Dependence of Spurious Charge-Transfer Excited States on Orbital Exchange in TDDFT: Large Molecules and Clusters
journal, March 2007
- Magyar, R. J.; Tretiak, S.
- Journal of Chemical Theory and Computation, Vol. 3, Issue 3
Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
journal, June 2017
- Nascimento, Daniel R.; DePrince, A. Eugene
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 13
Coherent soft X-ray pulses from an echo-enabled harmonic generation free-electron laser
journal, May 2019
- Rebernik Ribič, Primož; Abrami, Alessandro; Badano, Laura
- Nature Photonics, Vol. 13, Issue 8
Density fitting with auxiliary basis sets from Cholesky decompositions
journal, July 2009
- Pedersen, Thomas Bondo; Aquilante, Francesco; Lindh, Roland
- Theoretical Chemistry Accounts, Vol. 124, Issue 1-2
Coherent Multidimensional Optical Spectroscopy of Excitons in Molecular Aggregates; Quasiparticle versus Supermolecule Perspectives
journal, June 2009
- Abramavicius, Darius; Palmieri, Benoit; Voronine, Dmitri V.
- Chemical Reviews, Vol. 109, Issue 6
The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application
journal, August 2003
- Fleig, Timo; Olsen, Jeppe; Visscher, Lucas
- The Journal of Chemical Physics, Vol. 119, Issue 6
Perspectives on double-excitations in TDDFT
text, January 2011
- Elliott, Peter; Goldson, Sharma; Canahui, Chris
- arXiv
Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table : Molcas 8
journal, November 2015
- Aquilante, Francesco; Autschbach, Jochen; Carlson, Rebecca K.
- Journal of Computational Chemistry, Vol. 37, Issue 5
Accelerated Broadband Spectra Using Transition Dipole Decomposition and Padé Approximants
journal, July 2016
- Bruner, Adam; LaMaster, Daniel; Lopata, Kenneth
- Journal of Chemical Theory and Computation, Vol. 12, Issue 8
Adiabatic approximation in time-dependent reduced-density-matrix functional theory
text, January 2009
- Requist, Ryan; Pankratov, Oleg
- arXiv
Density-Functional Theory for Time-Dependent Systems
journal, March 1984
- Runge, Erich; Gross, E. K. U.
- Physical Review Letters, Vol. 52, Issue 12
Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
journal, December 2010
- Sauri, Vicenta; Serrano-Andrés, Luis; Shahi, Abdul Rehaman Moughal
- Journal of Chemical Theory and Computation, Vol. 7, Issue 1
VMD: Visual molecular dynamics
journal, February 1996
- Humphrey, William; Dalke, Andrew; Schulten, Klaus
- Journal of Molecular Graphics, Vol. 14, Issue 1
Time-Dependent Density Functional Theory
journal, June 2004
- Marques, M. A. L.; Gross, E. K. U.
- Annual Review of Physical Chemistry, Vol. 55, Issue 1
Simulation of X-ray absorption spectra with orthogonality constrained density functional theory
journal, January 2015
- Derricotte, Wallace D.; Evangelista, Francesco A.
- Physical Chemistry Chemical Physics, Vol. 17, Issue 22
Ultrafast dissociation features in RIXS spectra of the water molecule
journal, January 2018
- Ertan, Emelie; Savchenko, Viktoriia; Ignatova, Nina
- Physical Chemistry Chemical Physics, Vol. 20, Issue 21
Binding Energies and Chemical Shifts in ESCA
journal, March 1974
- Gelius, U.
- Physica Scripta, Vol. 9, Issue 3
Density-Matrix Coupled Time-Dependent Exchange-Correlation Functional Approximations
journal, January 2019
- Lacombe, Lionel; Maitra, Neepa T.
- Journal of Chemical Theory and Computation, Vol. 15, Issue 3
A Chemical View on X-ray Photoelectron Spectroscopy: the ESCA Molecule and Surface-to-Bulk XPS Shifts
journal, December 2017
- Delesma, Francisco A.; Van den Bossche, Maxime; Grönbeck, Henrik
- ChemPhysChem, Vol. 19, Issue 2
Excited State Absorption from Real-Time Time-Dependent Density Functional Theory
journal, August 2015
- Fischer, Sean A.; Cramer, Christopher J.; Govind, Niranjan
- Journal of Chemical Theory and Computation, Vol. 11, Issue 9
Angle dependence of strong-field single and double ionization of carbonyl sulfide
journal, October 2018
- Sándor, Péter; Sissay, Adonay; Mauger, François
- Physical Review A, Vol. 98, Issue 4
Linear-Response and Real-Time Time-Dependent Density Functional Theory Studies of Core-Level Near-Edge X-Ray Absorption
journal, August 2012
- Lopata, K.; Van Kuiken, B. E.; Khalil, M.
- Journal of Chemical Theory and Computation, Vol. 8, Issue 9
Electronic structure and ESCA shake-up of the UF6 molecule
journal, September 1984
- Larsson, Sven; Tse, John S.; Esquivel, J. Leopoldo
- Chemical Physics, Vol. 89, Issue 1
An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules
journal, November 1998
- Stratmann, R. Eric; Scuseria, Gustavo E.; Frisch, Michael J.
- The Journal of Chemical Physics, Vol. 109, Issue 19
The generalized active space concept in multiconfigurational self-consistent field methods
journal, July 2011
- Ma, Dongxia; Li Manni, Giovanni; Gagliardi, Laura
- The Journal of Chemical Physics, Vol. 135, Issue 4
Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry: Multiconfiguration second-order perturbation theory
journal, November 2011
- Roca-Sanjuán, Daniel; Aquilante, Francesco; Lindh, Roland
- Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 4
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
journal, March 2009
- Stein, Tamar; Kronik, Leeor; Baer, Roi
- Journal of the American Chemical Society, Vol. 131, Issue 8
The influence of initial conditions on charge transfer dynamics
journal, January 2009
- Eshuis, Henk; van Voorhis, Troy
- Physical Chemistry Chemical Physics, Vol. 11, Issue 44
Time-Dependent Density Functional Response Theory for Molecules
book, November 1995
- Casida, Mark E.
- Recent Advances in Density Functional Methods
Exploring non-adiabatic approximations to the exchange-correlation functional of TDDFT
text, January 2018
- Fuks, Johanna I.; Lacombe, Lionel; Nielsen, Soeren E. B.
- arXiv
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
journal, September 2010
- Valiev, M.; Bylaska, E. J.; Govind, N.
- Computer Physics Communications, Vol. 181, Issue 9, p. 1477-1489
Ultrafast Soft X-ray Probing of Gas Phase Molecular Dynamics
journal, September 2016
- Gühr, Markus
- Synchrotron Radiation News, Vol. 29, Issue 5
Attosecond X-ray Diffraction Triggered by Core or Valence Ionization of a Dipeptide
journal, December 2017
- Cho, Daeheum; Rouxel, Jérémy R.; Kowalewski, Markus
- Journal of Chemical Theory and Computation, Vol. 14, Issue 1
Perspectives on double-excitations in TDDFT
journal, November 2011
- Elliott, Peter; Goldson, Sharma; Canahui, Chris
- Chemical Physics, Vol. 391, Issue 1
Trends in Covalency for d- and f-Element Metallocene Dichlorides Identified Using Chlorine K-Edge X-ray Absorption Spectroscopy and Time-Dependent Density Functional Theory
journal, September 2009
- Kozimor, Stosh A.; Yang, Ping; Batista, Enrique R.
- Journal of the American Chemical Society, Vol. 131, Issue 34
Angle-dependent strong-field molecular ionization rates with tuned range-separated time-dependent density functional theory
journal, September 2016
- Sissay, Adonay; Abanador, Paul; Mauger, François
- The Journal of Chemical Physics, Vol. 145, Issue 9
A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach
journal, May 1980
- Roos, Björn O.; Taylor, Peter R.; Sigbahn, Per E. M.
- Chemical Physics, Vol. 48, Issue 2
Time-dependent density functional calculations of ligand K-edge X-ray absorption spectra
journal, March 2008
- DeBeer George, Serena; Petrenko, Taras; Neese, Frank
- Inorganica Chimica Acta, Vol. 361, Issue 4
A compact X-ray free-electron laser emitting in the sub-ångström region
journal, June 2012
- Ishikawa, Tetsuya; Aoyagi, Hideki; Asaka, Takao
- Nature Photonics, Vol. 6, Issue 8
Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State
journal, August 2017
- Bruner, Adam; Hernandez, Samuel; Mauger, François
- The Journal of Physical Chemistry Letters, Vol. 8, Issue 17
Time-dependent exchange-correlation current density functionals with memory
text, January 2004
- Kurzweil, Yair; Baer, Roi
- arXiv
First lasing and operation of an ångstrom-wavelength free-electron laser
journal, August 2010
- Emma, P.; Akre, R.; Arthur, J.
- Nature Photonics, Vol. 4, Issue 9
Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981
- Perdew, J. P.; Zunger, Alex
- Physical Review B, Vol. 23, Issue 10, p. 5048-5079
Coherent Soft X-Ray pulses from an Echo-Enabled Harmonic Generation Free-Electron Laser
text, January 2019
- Rebernik Ribič, Primož; Abrami, Alessandro; Badano, Laura
- Deutsches Elektronen-Synchrotron, DESY, Hamburg
Exploring the capabilities of optical pump X-ray probe NEXAFS spectroscopy to track photo-induced dynamics mediated by conical intersections
journal, January 2020
- Segatta, Francesco; Nenov, Artur; Orlandi, Silvia
- Faraday Discussions, Vol. 221
The IPEA dilemma in CASPT2
journal, January 2017
- Zobel, J. Patrick; Nogueira, Juan J.; González, Leticia
- Chemical Science, Vol. 8, Issue 2
Benchmark Results and Theoretical Treatments for Valence-to-Core X-ray Emission Spectroscopy in Transition Metal Compounds
text, January 2017
- Mortensen, D. R.; Seidler, G. T.; Kas, J. J.
- arXiv
X-ray Absorption in Insulators with Non-Hermitian Real-Time Time-Dependent Density Functional Theory
journal, January 2015
- Fernando, Ranelka G.; Balhoff, Mary C.; Lopata, Kenneth
- Journal of Chemical Theory and Computation, Vol. 11, Issue 2
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
journal, January 2009
- Besley, Nicholas A.; Peach, Michael J. G.; Tozer, David J.
- Physical Chemistry Chemical Physics, Vol. 11, Issue 44
Failure of time-dependent density functional theory for excited state surfaces in case of homolytic bond dissociation
journal, August 2008
- Giesbertz, K. J. H.; Baerends, E. J.
- Chemical Physics Letters, Vol. 461, Issue 4-6
Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States
journal, October 2011
- Liang, Wenkel; Fischer, Sean A.; Frisch, Michael J.
- Journal of Chemical Theory and Computation, Vol. 7, Issue 11
Second-order perturbation theory with a CASSCF reference function
journal, July 1990
- Andersson, Kerstin.; Malmqvist, Per Aake.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Coherent control with a short-wavelength free-electron laser
journal, February 2016
- Prince, K. C.; Allaria, E.; Callegari, C.
- Nature Photonics, Vol. 10, Issue 3
Coupled-cluster based approach for core-level states in condensed phase: Theory and application to different protonated forms of aqueous glycine
journal, July 2017
- Sadybekov, Arman; Krylov, Anna I.
- The Journal of Chemical Physics, Vol. 147, Issue 1
The restricted active space self-consistent-field method, implemented with a split graph unitary group approach
journal, July 1990
- Malmqvist, Per Aake.; Rendell, Alistair.; Roos, Bjoern O.
- The Journal of Physical Chemistry, Vol. 94, Issue 14
Modeling the doubly excited state with time-dependent Hartree–Fock and density functional theories
journal, November 2008
- Isborn, Christine M.; Li, Xiaosong
- The Journal of Chemical Physics, Vol. 129, Issue 20
Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange
journal, August 2003
- Dreuw, Andreas; Weisman, Jennifer L.; Head-Gordon, Martin
- The Journal of Chemical Physics, Vol. 119, Issue 6
The iterative calculation of a few of the lowest eigenvalues and corresponding eigenvectors of large real-symmetric matrices
journal, January 1975
- Davidson, Ernest R.
- Journal of Computational Physics, Vol. 17, Issue 1
Works referencing / citing this record:
Modern quantum chemistry with [Open]Molcas
journal, June 2020
- Aquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto
- The Journal of Chemical Physics, Vol. 152, Issue 21