# Roland Lindh

Professor at Department of Chemistry - BMC; Organic Chemistry; Lindh group

- Mobile phone:
- +46 70 167 97 66
- E-mail:
- roland.lindh@kemi.uu.se
- Visiting address:
- Husargatan 3

752 37 Uppsala - Postal address:
- Box 576

75123 Uppsala

More information is available to staff who log in.

## Short presentation

I have since a young age been fascinated by chemistry. Me burning Bengal fires in the backyard of the apartment house where I lived was not very popular. A few years later, in the mid 70ies, I came in contact with the first hand calculators and computers. An abandoned HP computer at my school became the subject of mine and a friends interest and care. These events molded me so when I got the chance to join the two interests into a profession I made sure that I didn't miss the opportunity.

## Biography

Chemical engineer, Lund Institute of Technology 1983,

TeknD 1988 Theoretical Chemistry,

Docent in Theoretical Chemistry 1992,

Professor in Theoretical Chemistry (Lund University) 2003-2010,

Professor and Chair, Dept of Chemistry - Ångström, the Theoretical Chemistry Programme, UU, 2010-2018.

Professor in Theoretical Chemistry, Dept. of Chemistry - BMC, UU, 2019-present.

## Research

- Cholsky Decomposition in QC
- Bioluminescence and chemiliminescence
- Photochemistry
- Dark Photochemistry
- the OpenMOLCAS quantum chemistry program environment
- Light-matter interaction
- Gradient enhanced kriging (GEK) in optimization procedures in computational Chemistry
- Multi-state multi-configurational perturbation theory

## Publications

### Recent publications

- Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions (2024)
- Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory (2024)
- The versatility of the Cholesky decomposition in electronic structure theory (2024)
- A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures (2024)
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size (2023)

### All publications

#### Articles

- Transient spectroscopy from time-dependent electronic-structure theory without multipole expansions (2024)
- Minimum-Energy Conical Intersections by Compressed Multistate Pair-Density Functional Theory (2024)
- The versatility of the Cholesky decomposition in electronic structure theory (2024)
- A Story of Three Levels of Sophistication in SCF/KS-DFT Orbital Optimization Procedures (2024)
- Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size (2023)
- Smooth Things Come in Threes (2023)
- The OpenMolcas
*Web*(2023) - Simulation Reveals the Chameleonic Behavior of Macrocycles (2023)
- Analytic gradients for compressed multistate pair-density functional theory (2022)
- Regularized CASPT2 (2022)
- Do 2-coordinate iodine(i) and silver(i) complexes form nucleophilic iodonium interactions (NIIs) in solution? (2022)
- On the role of symmetry in XDW-CASPT2 (2021)
- Restricted-Variance Constrained, Reaction Path, and Transition State Molecular Optimizations Using Gradient-Enhanced Kriging (2021)
- P,N-Chelated Gold(III) Complexes (2021)
- Analytic gradients for multiconfiguration pair-density functional theory with density fitting (2021)
- Modern quantum chemistry with [Open]Molcas (2020)
- Extended Dynamically Weighted CASPT2 (2020)
- Exact semi-classical light-matter interaction operator applied to two-photon processes with strong relativistic effects (2020)
- Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation (2020)
- Unravelling the mechanism of pH-regulation in dinoflagellate luciferase (2020)
- Quantifying similarity for spectra with a large number of overlapping transitions (2020)
- Simulations of valence excited states in coordination complexes reached through hard X-ray scattering (2020)
- Restricted-Variance Molecular Geometry Optimization Based on Gradient-Enhanced Kriging (2020)
- Symmetry of three-center, four-electron bonds (2020)
- Non-radiative decay and fragmentation in water molecules after 1
*a*_{1}^{-1}4*a*_{1}excitation and core ionization studied by electron-energy-resolved electron–ion coincidence spectroscopy (2020) - Halogen bond of halonium ions (2020)
- Impact of Excited-State Antiaromaticity Relief in a Fundamental Benzene Photoreaction Leading to Substituted Bicyclo[3.1.0]hexenes (2020)
- OpenMolcas (2019)
- Molecular Basis of the Chemiluminescence Mechanism of Luminol (2019)
- Fingerprinting Electronic Structure of Heme Iron by Ab Initio Modeling of Metal L-Edge X-ray Absorption Spectra (2019)
- How machine learning can assist the interpretation of ab initio molecular dynamics simulations and conceptual understanding of chemistry (2019)
- Dynamically weighted multireference perturbation theory (2019)
- Implementation of a semiclassical light-matter interaction using the Gauss–Hermite quadrature (2019)
- The Matter Simulation (R)evolution (2018)
- QM/MM Study of the Formation of the Dioxetanone Ring in Fireflies through a Superoxide Ion (2018)
- Analytic Gradients for Complete Active Space Pair-Density Functional Theory (2018)
- Automatic Differentiation in Quantum Chemistry with Applications to Fully Variational Hartree-Fock (2018)
- Uncontracted basis sets for ab initio calculations of muonic atoms and molecules (2018)
- Chemi- and Bioluminescence of Cyclic Peroxides (2018)
- Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry (2017)
- Mechanism of activated chemiluminescence of cyclic peroxides (2017)
- Triplet versus singlet chemiexcitation mechanism in dioxetanone (2017)
- A celebration of the Swedish school (2017)
- Unraveling factors leading to efficient norbornadiene-quadricyclane molecular solar-thermal energy storage systems (2017)
- Gauge origin independence in finite basis sets and perturbation theory (2017)
- Applications to metal K pre-edges of transitionmetal dimers illustrate the approximate origin independence for the intensities in the length representation (2017)
- Dynamical Insights into the Decomposition of 1,2-Dioxetane (2017)
- How Do Methyl Groups Enhance the Triplet Chemiexcitation Yield of Dioxetane? (2017)
- Non-adabatic dynamics of the 1,2-dioxetane chemiluminescence (2017)
- Influence of the choice of projection manifolds in the CASPT2 implementation (2017)
- Molcas 8 (2016)
- Analytical State-Average Complete-Active-Space Self-Consistent Field Nonadiabatic Coupling Vectors (2016)
- Large-scale calculations of gas phase thermochemistry (2016)
- Large-scale calculations of gas phase thermochemistry: Enthalpy of formation, standard entropy, and heat capacity (2016)
- Molecular and Electronic Structure of Re2Br4(PMe3)(4) (2016)
- Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings (2016)
- Benzophenone Ultrafast Triplet Population (2016)
- Metal-free photochemical silylations and transfer hydrogenations of benzenoid hydrocarbons and graphene (2016)
- Analytical gradients of the state-average complete active space self-consistent field method with density fitting (2015)
- Theoretical study of the dark photochemistry of 1,3-butadiene via the chemiexcitation of Dewar dioxetane (2015)
- Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex (2015)
- What Is the Price of Open-Source Software? (2015)
- Influence of Alkoxy Groups on the Photoinduced Dynamics of Organic Molecules Exemplified on Alkyl Vinyl Ethers (2015)
- A surface hopping algorithm for nonadiabatic minimum energy path calculations (2015)
- Constrained numerical gradients and composite gradients (2015)
- Analytical gradients of the second-order Møller–Plesset energy using Cholesky decompositions (2014)
- Hybrid QM/MM Simulations of the Obelin Bioluminescence and Fluorescence Reveal an Unexpected Light Emitter (2014)
- Bioluminescence of Obelin (2014)
- Analytical CD/RI-SA-CASSCF gradients (2014)
- Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition (2014)
- Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase (2014)
- Quantum dynamics simulations of model chemiluminescence systems (2014)
- S0 → S3 transition in recombination products of photodissociated dihalomethanes (2014)
- Approximate density functional theory for complex photoreactions in biological systems (2014)
- Towards the Understanding of the Larger Phosphorescence Quantum Yield than Fluorescence in Dioxetanone (2014)
- Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection (2014)
- Non-adiabatic process in 1,2-dioxetane (2014)
- Engineering Chemiluminescent Properties by Means of Non-Adiabatic Computational Chemistry (2014)
- A Theoretical Analysis of the Intrinsic Light-Harvesting Properties of Xanthopterin (2014)
- MOLCAS—a software for multiconfigurational quantum chemistry calculations (2013)
- Ab initio and DFT analysis of the low-lying electronic states of metal dihalides (2013)
- Analytical gradients of Hartree-Fock exchange with density fitting approximations (2013)
- Communication (2013)
- Revisiting the Nonadiabatic Process in 1,2-Dioxetane (2013)
- Attractive electron-electron interactions within robust local fitting approximations (2013)
- Are the Bio- and Chemiluminescence States of the Firefly Oxyluciferin the Same as the Fluorescence State? (2013)
- Proton/Hydrogen Transfer Mechanisms in the Guanine-Cytosine Base Pair (2013)
- Parallelization of a multiconfigurational perturbation theory (2013)
- Coupled Cluster and Moller-Plesset Perturbation Theory Calculations of Noncovalent Intermolecular Interactions using Density Fitting with Auxiliary Basis Sets from Cholesky Decompositions (2012)
- Chemiluminescence of Coelenterazine and Fluorescence of Coelenteramide (2012)
- The bergman cyclizations of the enediyne and its N-substituted analogs using multiconfigurational second-order perturbation theory (2012)
- Dynamic Electron Correlation Effects on the Ground State Potential Energy Surface of a Retinal Chromophore Model (2012)
- Novel insights into cyclooxygenases, linoleate diol synthases, and lipoxygenases from deuterium kinetic isotope effects and oxidation of substrate analogs (2012)
- Photostability Mechanisms in Human gamma B-Crystallin (2012)
- Light emission in firefly (2012)
- Light emission in firefly (2012)
- The chemistry of bioluminescence (2012)
- Introduction (2012)
- Multi-electron Integrals (2012)
- WARNING (2012)
- Multiconfiguration second-order perturbation theory approach to strong electron correlation in chemistry and photochemistry (2012)
- Comment on "Density functional theory study of 1,2-dioxetanone decomposition in condensed phase" (2012)
- On the photophysics and photochemistry of the water dimer (2012)
- Variational calculations for the hydrogen-antihydrogen system with a mass-scaled Born-Oppenheimer potential (2012)
- Can the Closed-Shell DFT Methods Describe the Thermolysis of 1,2-Dioxetanone? (2012)
- Systematic theoretical investigation on the light emitter of firefly (2011)
- Multireference theoretical studies on the solvent effect of firefly multicolor bioluminescence (2011)
- Essential on the Photophysics and Photochemistry of the lndole Chromophore by Using a Totally Unconstrained Theoretical Approach (2011)
- Unique QM/MM potential energy surface exploration using microiterations (2011)
- The Chemistry of Bioluminescence (2011)
- Foreword (2011)
- Chemiluminescence and Fluorescence States of a Small Model for Coelenteramide and Cypridina Oxyluciferin (2011)
- The Ultrafast Photoisomerizations of Rhodopsin and Bathorhodopsin Are Modulated by Bond Length Alternation and HOOP Driven Electronic Effects (2011)
- Using trajectories to probe the molecular mechanism of ultrafast biological photoisomerization and internal conversion (2011)
- Bjorn O. Roos (2011)
- Electronic structure of the two isomers of the anionic form of
*p*-coumaric acid chromophore (2011) - Software news and update MOLCAS 7 (2010)
- Calibration of Cholesky Auxiliary Basis Sets for Multiconfigurational Perturbation Theory Calculations of Excitation Energies (2010)
- Utilizing high performance computing for chemistry (2010)
- A NEMO potential that includes the dipole-quadrupole and quadrupole-quadrupole polarizability (2010)
- Basis set representation of the electron density at an atomic nucleus (2010)
- Color-Tuning Mechanism of Firefly Investigated by Multi-Configurational Perturbation Method (2010)
- Atomic Cholesky decompositions (2009)
- Ab Initio Density Fitting (2009)
- Location of Two Seams in the Proximity of the C-2v pi pi Minimum Energy Path of Formaldehyde (2009)
- Role of Electronic Curve Crossing of Benzene S-1 State in the Photodissociation of Aryl Halides, Effect of Fluorination (2009)
- Theoretical Study of the Chemiluminescent Decomposition of Dioxetanone (2009)
- A CASSCF/CASPT2 approach to the decomposition of thiazole-substituted dioxetanone (2009)
- Density fitting with auxiliary basis sets from Cholesky decompositions (2009)
- Simple N UF3 and P UF3 molecules with triple bonds to uranium (2008)
- Analytic derivatives for the Cholesky representation of the two-electron integrals (2008)
- Accurate ab initio density fitting for multiconfigurational self-consistent field methods (2008)
- Nuclear quadrupole moment of Sn-119 (2008)
- Linear scaling multireference singles and doubles configuration interaction (2008)
- Ab initio investigation on the chemical origin of the firefly bioluminescence (2008)
- The Douglas-Kroll-Hess electron density at an atomic nucleus (2008)
- New Relativistic Atomic Natural Orbital Basis Sets for Lanthanide Atoms with Applications to the Ce Diatom and LuF
_{3}(2008) - Embedding fragment ab initio model potentials in CASSCF/CASPT2 calculations of doped solids (2008)
- A combined theoretical and experimental study of simple terminal group 6 nitride and phosphide N MX3 and P MX3 molecules (2008)
- Unbiased auxiliary basis sets for accurate two-electron integral approximations (2007)
- Low-cost evaluation of the exchange Fock matrix from Cholesky and density fitting representations of the electron repulsion integrals (2007)
- Chemiluminescence of 1,2-dioxetane. Reaction mechanism uncovered (2007)
- Ab initio DFT study of Z-E isomerization pathways of N-benzylideneaniline (2007)
- The charge capacity of the chemical bond (2007)
- Spin-orbit ab initio investigation of the ultraviolet photolysis of diiodomethane (2007)
- Analytic high-order Douglas-Kroll-Hess electric field gradients (2007)
- A combined experimental and theoretical study of uranium polyhydrides with new evidence for the large complex UH4(H-2)(6) (2007)
- Agostic interaction in the methylidene metal dihydride complexes H2MCH2 (M = Y, Zr, Nb, Mo, Ru, Th, or U) (2007)
- Accuracy of distributed multipoles and polarizabilities (2007)
- The prediction of the nuclear quadrupole splitting of Sn-119 Mossbauer spectroscopy data by scalar relativistic DFT calculations (2006)
- Spin-orbit ab initio investigation of the photolysis of bromoiodomethane (2006)
- New general tools for constrained geometry optimizations (2005)
- New relativistic ANO basis sets for transition metal atoms (2005)
- New relativistic ANO basis sets for actinide atoms (2005)
- Computation of conical intersections by using perturbation techniques (2005)
- Spin-orbit ab initio study of alkyl halide dissociation via electronic curve crossing (2004)
- Local properties of quantum chemical systems (2004)
- Using on-top pair density for construction of correlation functionals for multideterminant wave functions (2004)
- Correlation potentials for a multiconfigurational-based density functional theory with exact exchange (2004)
- Main group atoms and dimers studied with a new relativistic ANO basis set (2004)
- Analytical energy gradients for local second-order Moller-Plesset perturbation theory using density fitting approximations (2004)
- MOLCAS as a development platform for quantum chemistry software (2004)
- MOLCAS (2003)
- Björn’s top ten (2003)
- Semidirect parallel self-consistent field (2003)
- Relativistic and correlated calculations on the ground and excited states of ThO (2003)
- Photodissociation of bromobenzene in solution (2003)
- Analysis of the relative stability of cis-urocanic acid in condensed phase (2002)
- A theoretical study of the 2(1)A(g)<- 1(1)A(g) two-photon transition and its vibronic band in trans-stilbene (2002)
- The ammonia dimer equilibrium dissociation energy (2002)
- Molecular integrals by numerical quadrature. I. Radial integration (2001)
- Analytical gradients of a state average MCSCF state and a state average diagnostic (2001)
- Dissociation reaction of N-8 azapentalene to 4N(2) (2000)
- Theoretical studies of isomers of C3H2 using a multiconfigurational approach (2000)
- A direct implementation of the second-order derivatives of multiconfigurational SCF energies and an analysis of the preconditioning in the associated response equation (1999)
- Theoretical study of the electronic ground state of iron(II) porphine. II (1999)
- Benzyne thermochemistry (1999)
- Force-constant weighted redundant coordinates in molecular geometry optimizations (1999)
- On the thermodynamic stability of ArO4 (1999)
- Different bases for different correlation effects (1999)
- Integral-direct electron correlation methods (1999)
- Ab initio model potential embedded-cluster study of the ground and lowest excited states of Cr3+ defects in the elpasolites Cs2NaYCl6 and Cs2NaYBr6 (1998)
- Tetramethylene (1998)
- On the significance of the trigger reaction in the action of the calicheamicin gamma(I)(1) anti-cancer drug (1997)
- The water dimer interaction energy (1997)
- An integral direct, distributed-data, parallel MP2 algorithm (1997)
- Direct self-consistent reaction field with Pauli repulsion (1996)
- On the relation between retention indexes and the interaction between the solute and the column in gas-liquid chromatography (1996)
- Singlet benzyne thermochemistry (1996)
- On the use of a Hessian model function in molecular geometry optimizations (1995)
- Research Article Extended ab Initio and Theoretical Thermodynamics Studies of the Bergman Reaction and the Energy Splitting of the Singlet o-, m-, and p-Benzynes (1995)
- Theoretical Study of the Internal Charge Transfer in Aminobenzonitriles (1995)
- Symmetry breaking in O
^{+}_{4}(1994) - The fraternal twins of quartet O
^{+}_{4}(1994) - Ab Initio Study of the Bergman Reaction (1994)
- Structure and energetics of Cr(CO)
_{6}and Cr(CO)_{5}(1993) - Bond length, dipole moment, and harmonic frequency of CO (1993)
- THE REDUCED MULTIPLICATION SCHEME OF THE RYS-GAUSS QUADRATURE FOR 1ST-ORDER INTEGRAL DERIVATIVES (1993)
- Theoretical study of the electronic spectrum of all-trans-1,3,5,7-octatetraene (1993)
- Towards an accurate molecular orbital theory for excited states (1993)
- Quantum chemistry on parallel computer architectures (1992)
- Accurate abinitio calculations of the quadrupole-moment of acetylene (1991)
- The energy separation between the classical and nonclassical isomers of protonated acetylene (1991)
- The reduced multiplication scheme of the Rys quadrature and new recurrence relations for auxiliary function based two‐electron integral evaluation (1991)
- An efficient method of implementing the horizontal recurrence relation in the evaluation of electron repulsion integrals using Cartesian Gaussian functios (1991)
- A submatrix algorithm for the matrix-vector multiplication of very large matrices (1989)
- A theoretical study of the diffuseness of the
*V*(^{1}*B*_{1u}) state of planar ethylene (1989) - Low-rank configuration interaction with orbital optimization - the LR SCF approach (1988)
- An ab initio study of the molecular structure andvibration-rotation spectrum of the triplet radical HCCN (1988)
- A CAS SCF CI study of the hydrogen migration potential in protonated acetylene, C
_{2}H_{3}^{+}(1987) - A non-linear approach to configuration interaction: The low-rank CI method (LR CI) (1987)
- A MCSCF study of homoaromaticity and the role of ion pairing in the stabilization of carbanions (1986)
- Approaches to the Tricritical Point in Quasibinary Fluid Mixtures (1984)

#### Books

#### Chapters

- Spectroscopy of linear and circular polarized ligth with the exact semiclassical light–matter interaction (2019)
- Advances in computational photochemistry and chemiluminescence of biological and nanotechnological molecules (2017)
- Recent method developments and applications in computational photochemistry, chemiluminescene and bioluminescence (2015)
- Recent method developments and applications in computational photochemistry, chemiluminescence and bioluminescence (2015)
- Computational Photochemistry and Photophysics: the state of the art (2012)
- Computational Photochemistry and Photophysics (2012)
- Cholesky decomposition techniques in electronic structure theory (2011)
- Integrals of Electron Repulsion (2002)

#### Conferences

- Machine learning for analysing ab initio molecular dynamics simulations (2020)
- WARNING (2012)
- Multireference calculations on the chemical origin and mechanism of firefly bioluminescence (2010)
- Color-Modulation of firefly luciferin-luciferase system investigated by theoretical approach (2010)
- PHYS 611-Macroconfiguration based approach for heavy element compounds (2008)
- PHYS 142-Cholesky decomposition in computational chemistry (2008)
- PHYS 142-Cholesky decomposition in computational chemistry (2008)
- Cholesky Decomposition of the two-electron integrals (2006)