Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

[1]  D. Presti,et al.  Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems , 2019, The Journal of Physical Chemistry C.

[2]  D. Truhlar,et al.  Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet–triplet gaps in polyacenes and polyacetylenes† †Electronic supplementary information (ESI) available: Absolute energies in hartrees, timings, geometry comparison, and Cartesian coordinates. See DOI: 10.1039/c8sc , 2018, Chemical science.

[3]  L. Gagliardi,et al.  Theoretical Investigation of Plutonium-Based Single-Molecule Magnets. , 2018, Inorganic chemistry.

[4]  Yann Garniron,et al.  A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks. , 2018, Journal of chemical theory and computation.

[5]  L. Gagliardi,et al.  Air Separation by Catechol-Ligated Transition Metals: A Quantum Chemical Screening , 2018, The Journal of Physical Chemistry C.

[6]  D. Presti,et al.  Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT , 2018 .

[7]  D. Truhlar,et al.  Multiconfiguration pair-density functional theory investigation of the electronic spectrum of MnO4. , 2018, Journal of Chemical Physics.

[8]  Donald G Truhlar,et al.  Excitation spectra of retinal by multiconfiguration pair-density functional theory. , 2018, Physical chemistry chemical physics : PCCP.

[9]  Donald G. Truhlar,et al.  HLE17: An Improved Local Exchange-Correlation Functional for Computing Semiconductor Band Gaps and Molecular Excitation Energies , 2017 .

[10]  I. Ciofini,et al.  Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory , 2017 .

[11]  Donald G Truhlar,et al.  Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems. , 2017, Accounts of chemical research.

[12]  Donald G Truhlar,et al.  HLE16: A Local Kohn-Sham Gradient Approximation with Good Performance for Semiconductor Band Gaps and Molecular Excitation Energies. , 2017, The journal of physical chemistry letters.

[13]  Shaohong L Li,et al.  Perspective: Kohn-Sham density functional theory descending a staircase. , 2016, The Journal of chemical physics.

[14]  Carlo Adamo,et al.  Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach , 2016, J. Comput. Chem..

[15]  I. Ciofini,et al.  Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme , 2016, Theoretical Chemistry Accounts.

[16]  Rebecca K. Carlson,et al.  Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table , 2016, J. Comput. Chem..

[17]  Donald G Truhlar,et al.  Multiconfiguration Pair-Density Functional Theory Is as Accurate as CASPT2 for Electronic Excitation. , 2016, The journal of physical chemistry letters.

[18]  M. Johnston,et al.  Hybrid Perovskites for Photovoltaics: Charge-Carrier Recombination, Diffusion, and Radiative Efficiencies. , 2016, Accounts of chemical research.

[19]  Donald G Truhlar,et al.  Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl8(2-). , 2015, Journal of chemical theory and computation.

[20]  Ireneusz W. Bulik,et al.  Range separated hybrids of pair coupled cluster doubles and density functionals. , 2015, Physical chemistry chemical physics : PCCP.

[21]  Donald G Truhlar,et al.  Multiconfiguration Pair-Density Functional Theory Outperforms Kohn-Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer. , 2015, Journal of chemical theory and computation.

[22]  Ireneusz W. Bulik,et al.  Synergy between pair coupled cluster doubles and pair density functional theory. , 2015, The Journal of chemical physics.

[23]  Rebecca K. Carlson,et al.  Multiconfiguration Pair-Density Functional Theory. , 2014, Journal of chemical theory and computation.

[24]  Donald G Truhlar,et al.  Tests of Exchange-Correlation Functional Approximations Against Reliable Experimental Data for Average Bond Energies of 3d Transition Metal Compounds. , 2013, Journal of chemical theory and computation.

[25]  D. Truhlar,et al.  Valence excitation energies of alkenes, carbonyl compounds, and azabenzenes by time-dependent density functional theory: linear response of the ground state compared to collinear and noncollinear spin-flip TDDFT with the Tamm-Dancoff approximation. , 2013, The Journal of chemical physics.

[26]  G. Chan,et al.  Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment. , 2012, Journal of chemical theory and computation.

[27]  A. Savin,et al.  A multiconfigurational hybrid density-functional theory. , 2012, The Journal of chemical physics.

[28]  Nathan J DeYonker,et al.  Toward accurate theoretical thermochemistry of first row transition metal complexes. , 2012, The journal of physical chemistry. A.

[29]  D. Truhlar,et al.  Convergent Partially Augmented Basis Sets for Post-Hartree-Fock Calculations of Molecular Properties and Reaction Barrier Heights. , 2011, Journal of chemical theory and computation.

[30]  Ruifang Li,et al.  PAPER www.rsc.org/pccp | Physical Chemistry Chemical Physics Density functional approximations for charge transfer excitations with intermediate spatial overlapw , 2010 .

[31]  J. Gole,et al.  Structures and heats of formation of simple alkaline earth metal compounds: fluorides, chlorides, oxides, and hydroxides for Be, Mg, and Ca. , 2010, The journal of physical chemistry. A.

[32]  S. Hoffmann,et al.  The electronic states of pyrimidine studied by VUV photoabsorption and electron energy-loss spectroscopy. , 2010, Physical chemistry chemical physics : PCCP.

[33]  D. Stalke,et al.  Intramolecular charge transfer with 1-tert-butyl-6-cyano-1,2,3,4-tetrahydroquinoline (NTC6) and other aminobenzonitriles. A comparison of experimental vapor phase spectra and crystal structures with calculations. , 2010, Journal of the American Chemical Society.

[34]  Michael J Frisch,et al.  Electronic Transition Energies: A Study of the Performance of a Large Range of Single Reference Density Functional and Wave Function Methods on Valence and Rydberg States Compared to Experiment. , 2010, Journal of chemical theory and computation.

[35]  Graham R Fleming,et al.  Dynamics of light harvesting in photosynthesis. , 2009, Annual review of physical chemistry.

[36]  R. Baer,et al.  Reliable prediction of charge transfer excitations in molecular complexes using time-dependent density functional theory. , 2009, Journal of the American Chemical Society.

[37]  T. Van Voorhis,et al.  Self-consistent implementation of a nonlocal van der Waals density functional with a Gaussian basis set. , 2008, The Journal of chemical physics.

[38]  Walter Thiel,et al.  Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. , 2008, The Journal of chemical physics.

[39]  Roland Lindh,et al.  Unbiased auxiliary basis sets for accurate two-electron integral approximations. , 2007, The Journal of chemical physics.

[40]  Donald G Truhlar,et al.  Density functional for spectroscopy: no long-range self-interaction error, good performance for Rydberg and charge-transfer states, and better performance on average than B3LYP for ground states. , 2006, The journal of physical chemistry. A.

[41]  Kirk A Peterson,et al.  Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. , 2005, The Journal of chemical physics.

[42]  K. Ruedenberg,et al.  Correlation energy extrapolation by intrinsic scaling. IV. Accurate binding energies of the homonuclear diatomic molecules carbon, nitrogen, oxygen, and fluorine. , 2005, The Journal of chemical physics.

[43]  J. Gräfenstein,et al.  Development of a CAS-DFT method covering non-dynamical and dynamical electron correlation in a balanced way , 2005 .

[44]  Massimo Olivucci,et al.  I - Computational Photochemistry , 2005 .

[45]  B. Roos,et al.  A modified definition of the zeroth-order Hamiltonian in multiconfigurational perturbation theory (CASPT2) , 2004 .

[46]  N. Handy,et al.  A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP) , 2004 .

[47]  K. Hirao,et al.  A long-range-corrected time-dependent density functional theory. , 2004, The Journal of chemical physics.

[48]  Roland Lindh,et al.  Main group atoms and dimers studied with a new relativistic ANO basis set , 2004 .

[49]  M. Head‐Gordon,et al.  Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes. , 2004, Journal of the American Chemical Society.

[50]  Karol Kowalski,et al.  New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. , 2004, The Journal of chemical physics.

[51]  Karol Kowalski,et al.  Efficient computer implementation of the renormalized coupled-cluster methods: The R-CCSD[T], R-CCSD(T), CR-CCSD[T], and CR-CCSD(T) approaches , 2002 .

[52]  Markus Reiher,et al.  The generalized Douglas–Kroll transformation , 2002 .

[53]  Roland Lindh,et al.  Analytical gradients of a state average MCSCF state and a state average diagnostic , 2001 .

[54]  Jeffrey R. Reimers,et al.  The Low-Lying Excited States of Pyridine , 2000 .

[55]  E. Davidson,et al.  Charge densities for singlet and triplet electron pairs , 2000 .

[56]  J. Reimers,et al.  Ab Initio and Density Functional Calculations of the Energies of the Singlet and Triplet Valence Excited States of Pyrazine , 1999 .

[57]  Luis Serrano-Andrés,et al.  The multi-state CASPT2 method , 1998 .

[58]  W. C. Martin,et al.  A Compilation of Energy Levels and Wavelengths for the Spectrum of Neutral Beryllium (Be I) , 1997 .

[59]  A. Savin,et al.  A correlation-energy density functional for multideterminantal wavefunctions , 1997 .

[60]  A. Becke,et al.  Extension of the local-spin-density exchange-correlation approximation to multiplet states , 1995 .

[61]  W. C. Martin,et al.  A Compilation of Energy Levels and Wavelengths for the Spectrum of Singly‐Ionized Oxygen (O II) , 1993 .

[62]  S. Casey,et al.  Negative ion photoelectron spectroscopy of Cr2 , 1993 .

[63]  T. Dunning,et al.  Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions , 1992 .

[64]  Björn O. Roos,et al.  Second-order perturbation theory with a complete active space self-consistent field reference function , 1992 .

[65]  A. Hiraya,et al.  Direct absorption spectra of jet-cooled benzene in 130-260 nm , 1991 .

[66]  M. Palmer,et al.  The electronic states of the azines. IV. Pyrazine, studied by VUV absorption, near-threshold electron energy-loss spectroscopy and ab initio multi-reference configuration interaction calculations , 1991 .

[67]  Kerstin Andersson,et al.  Second-order perturbation theory with a CASSCF reference function , 1990 .

[68]  I. C. Walker,et al.  The electronic states of the azines. II. Pyridine, studied by VUV absorption, near-threshold electron energy loss spectroscopy and ab initio multi-reference configuration interaction calculations , 1990 .

[69]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[70]  J. Sugar,et al.  Energy Levels of Molybdenum, Mo I through Mo XLII , 1988 .

[71]  Kenneth R. Hall,et al.  Thermodynamic Properties of Key Organic Oxygen Compounds in the Carbon Range C1 to C4. Part 1. Properties of Condensed Phases , 1985 .

[72]  C. Corliss,et al.  Atomic energy levels of the iron-period elements, potassium through nickel , 1985 .

[73]  E. Pantos,et al.  Absolute vacuum ultraviolet absorption spectra of some gaseous azabenzenes , 1984 .

[74]  V. Vaida,et al.  Direct absorption spectroscopy of jet‐cooled polyenes. II. The 1 1B+u←1 1A−g transitions of butadienes and hexatrienes , 1984 .

[75]  Mark S. Gordon,et al.  Self‐consistent molecular orbital methods. XXIII. A polarization‐type basis set for second‐row elements , 1982 .

[76]  B. Roos,et al.  A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .

[77]  A. Kuppermann,et al.  Electronic spectroscopy of 1,3‐cyclopentadiene, 1,3‐cyclohexadiene and 1,3‐cycloheptadiene by electron impact , 1979 .

[78]  G. Herzberg,et al.  Constants of diatomic molecules , 1979 .

[79]  Paul H. Krupenie,et al.  The spectrum of molecular nitrogen , 1977 .

[80]  A. Kuppermann,et al.  Electron impact investigation of electronic excitations in furan, thiophene, and pyrrole , 1976 .

[81]  C. Kuyatt,et al.  Electron energy-loss spectroscopy of naphthalene vapor☆ , 1972 .

[82]  J. Pople,et al.  Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .

[83]  Marvin Douglas,et al.  Quantum electrodynamical corrections to the fine structure of helium , 1971 .