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Molecular Quantum Mechanics 8th Molecular Quantum Mechanics Celebration of the Swedish School An international Conference in Honour of Per E M Siegbahn and in memory of P.-O. Löwdin and B.O. Roos June 26 – July 1, 2016, Uppsala, Sweden ABSTRACTS 1 Contents ORAL 0023 Accurate Evaluations of Intermolecular Potentials 15 0026 Nonadiabatic Dynamics of Photoinduced Proton-Coupled Electron Transfer 16 0029 Oxidative Damage to Amino Acids and Proteins by Free Radicals 17 0032 Analytical CASPT2 nuclear gradients 18 0035 Multireference Methods for Excited-States and Transition-Metal Containing Systems 19 0042 New Kohn-Sham exchange-correlation functionals with broad accuracy for chemistry 20 0044 The role of the inter-pair electron correlation in Natural Orbital Functional Theory 21 0050 Semiempirical OM2/MRCI surface-hopping dynamics 22 0054 Jahn-Teller theory revisited 23 0062 From Direct CI to Bioenergetics: Legacy Lecture for Per Siegbahn 24 0063 Efficiently, accurately and reliably approaching the full CI limit for larger active spaces 25 0068 Methods and models for investigating mechanisms of redox-active enzymes 26 0070 Analytical Free Energy Gradients for Ultrafast Quantum/Molecular Mechanics Simulations 27 0073 Quantum mechanical virtual screening: most accurate and efficient tool for computational drug design 28 0079 UV-response in green plants – the UVR8 protein mechanism of action studied by DFT cluster calculations and MD simulations. 29 0082 QM/MM study of firefly bioluminescence 30 0088 Björn Roos (1937-2010) and multi-configurational electron structure theory 31 0091 Time-Dependent Perturbation Theory for Strongly Correlated Systems 32 0098 Coupled Cluster Methods for the Reduced BCS Hamiltonian 33 0114 Experimental vs computed electronic spectra: the role of vibrational effects. 34 0115 Spin-Free Relativistic Quantum Chemistry 35 0118 Unidirectional rotary motion achieved by a light-driven molecular motor lacking both point chirality and helicity 36 0130 Analysis of the magnetic exchange coupling using broken-symmetry single determinants 37 0133 Automatic Rhodopsin Modeling as a Prospective Tool for High Throughput Photobiology 38 0137 Evaluation of spin-orbit coupling terms based on linear-response TDDFT and TDDFTB theories: from small to large molecules 39 2 0140 Bootstrap Embedding 40 0147 Exploration of Potential Energy Surfaces of Chemical Reactions Using the Global Reaction Route Mapping (GRRM) Strategy 41 0158 Ab initio quantum mechanical studies of mutual neutralization 42 0159 Computational Design of Efficient Long-Wavelength Absorbing Chromophores 43 0163 High-dimensional quantum dynamics of functional organic polymer materials: coherence and correlations at the nanoscale 44 0181 Development of Methods to Describe Molecules Containing Three or More Transition Metal Atoms. 45 0194 Exploration of electron densities - influence of electron correlation on QTAIM parameters 46 0195 Density Matrix Embedding Theory for the ground state and response properties in correlated systems 47 0200 Temporary yet fatal: metastable electronic states as a gateway for electron-attachment induced chemistry. 48 0212 Many-body transformation approach for magnetic systems. 49 0213 Open-shell PNO-LMP2 and PNO-LCASPT2 methods 50 0215 On the nature of an extended Stokes shift in mPlum fluorescent protein 51 0219 The Contrasting Behavior of Transition Metal Complexes in Noncovalent X-Z···Y Interactions: Z=Transition Metals vs Main Group Elements 52 0224 Ab initio condensed-phase chemistry 53 0233 Embedding theories for chemical reactions in the condensed phase 54 0235 Three-electron integrals 55 0240 Recent Developments with the Graphically Contracted Function Electronic Structure Method 56 0241 Equation of Motion Coupled Cluster Theory from CC2 through (non-trivial examples of) CCSDTQ 57 0246 Theory-Based Design Rules for Singlet-Fission Materials 58 0248 Calculation of the Hyperfine Coupling Tensor with CAS methods the neptunium hexafluoride as a benchmark. 59 0251 Challenges for Quantum Chemistry 60 0252 Recent advances in response theory techniques to address linear and nonlinear X-ray absorption spectroscopies 61 0254 Quantum computer simulation of chemistry and materials: Advances and Perspectives 62 0257 Molecular-based Approach to Characterizing Polaron Transport in Materials 63 0263 Current-density-functional theory of molecules in weak and strong magnetic fields 64 0264 CASPT2 theory with DMRG reference wavefunction 65 0275 The electron correlation problem in the lower part of the periodic table 66 3 0276 Electron correlation in a relativistic perspective 67 0277 Potato Epoxide Hydrolase StEH1 as a Model for Understanding Enzyme Enantioselectivity 68 0278 Nonadiabatic Dynamics From First Principles on Graphical Processing Units 69 0279 Theory and Experiment Work Together to Elucidate Mechanisms of Organocatalytic Reactions 70 0281 Calculation without computation: predicting molecular conductance from chemical structure alone 71 0282 The Algebraic Diagrammatic Construction - a versatile approach to excited electronic states, ionization potentials and electron affinities 72 0286 On systems with and without excess energy in environment ICD and other interatomic mechanisms 73 0287 Green’s function embedding methods for molecules and solids 74 0288 Per-Olov Löwdin – Scientist – Founder – Leader 75 0289 Jan Almlöf – Pioneer 76 0290 As if it were Transition Metal Compounds: the Amazing Electronic Structure and Reactivity of Hypervalent Iodine Reagents 77 0291 Reduced-scaling one- and many-body electronic structure methods in LCAO representation 78 0292 Inga Fischer-Hjalmars (1918-2008) - Swedish Pharmacist, Human Rights Activist and Pioneer Quantum Chemist 79 0293 From inner projections to quantum mechanics/capacitance molecular mechanics 80 0294 Describing oxygen atom transfer with DFt and multiconfiguRaTional methods 81 0295 Survival of the Most Transferable: New Semi-empirical Density Functionals from a Combinatorial Design Strategy 82 0298 Next Generation First-Principles Based Multiscale Simulations 83 0306 Time-dependent molecular fields: The derivation of the Wave Equations 84 POSTERS 0006 Effective hyperfine-structure functions of ammonia 86 0008 Description of antiferromagetism for solids/molecules with extremely ionized anions using the uniquely determined advanced basis set in the DV-DFT method supported by the finite element method 87 0009 Molecular modeling of synthetic analogs of humic and fulvic acids 88 0011 A simple strategy to eliminate ghost-interaction in standard and range-separated ensemble density functional theory 89 0013 Unravelling the Key Driving Forces of the Spin Transition in p-Dimers of Spiro-biphenalenyl-Based Radicals 90 0014 Ab initio adiabatic and quasidiabatic potential energy surfaces and dynamics of H++CO system: A study of the ground and the first three excited electronic states 91 4 0015 Electronic and photophysical properties of ReI(CO)3(dmp)(imi), a redox unit for long-range electron transfer in modified blue-copper proteinPseudomonas aeruginosa azurin 92 0016 Atoms in Molecules through Electrostatic Viewglasses 93 0017 New mechanism of TADF via intermolecular triplet-singlet energy transfer 94 0018 Electron-electron repulsion energy participation in non-relativistic electronic Schrödinger equation via the coupling strength parameter in Hartree-Fock theory: Analyzing the totally non-interacting reference system (TNRS) 95 0019 CO2 adsorption on functionalized boron nitride nanotubes 96 0020 K- and L-edge X-ray absorption spectroscopy through damped linear response theory 97 0021 Molecular simulations of photo-induced electron transfer between coumarin fluorescent dye and guanine 98 0022 SHARC Non-Adiabatic Molecular Dynamics with Linear Response TD-DFT for Simulating Intersystem Crossing 99 0024 Computational design of the tunnel-like carbon allotrope and its lithium complex 100 0027 Resonance Raman calculations of new ruthenium polypyridyl based photosensitizers 101 0028 Hydroxylation by a Rebound Mechanism using Metal-Oxo Species in Solvent: Don’t Count on It. 102 0030 NNO hydrazone ligand complexed with copper: DFT study 103 0031 Molecular modeling of synthetic analogs of humic and fulvic acids 104 0033 The JEDI Analysis – a Method for the Description of Mechanically Stretched Molecules 105 0034 A fresh look at the photochemistry of tolanes 106 0036 LoFEx: A Local Framework for calculating Excitation energies 107 0037 Detailed Insight into Core-Excited States: Physical Properties, Exciton Analysis and Visualizations at the CVS-ADC Level for Analysis of X-Ray Spectroscopy 108 0038 Mechanistic Insights Into the Insertion of Dioxygen on the Pt(II)-Me Bond in Substituted Metal-Terpyridine Complexes 109 0039 Molecular Double Core Hole Spectroscopy: The Role of Electronic and Nuclear Dynamics in Carbon Monoxide. 110 0041 Density functional theory and random phase approximation for solids based on multipole-accelerated density fitting 111 0043 Excited state proton dissociation and transfer in microhydrated hydroxylamine clusters 112 0045 Mechanistic study on the sulfur transfer in the mercaptopyruvate sulfurtransferase 113 0046 An efficient and accurate linear scaling MP2 method with a sparsity infrastructure 114 0047 The explicitly correlated Same Number Of Optimized Parameters (SNOOP) scheme for calculating intermolecular interaction energies 115 5 0048 The Formal and Practical Convergence of Coupled Cluster Perturbation Theory 116 0051 Accurate prediction of H-bond parameters α, β using a minimal set of DFT descriptors
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