Supporting Information: Predicting the Ionic Product of Water
|
|
- Arnold Allen
- 6 years ago
- Views:
Transcription
1 Supporting Information: Predicting the Ionic Product of Water Eva Perlt 1,+, Michael von Domaros 1,+, Barbara Kirchner 1, Ralf Ludwig 2, and Frank Weinhold 3,* 1 Mulliken Center for Theoretical Chemistry, Institute for Physical and Theoretical Chemistry, University of Bonn, Bonn, 53115, Germany 2 Physical and Theoretical Chemistry, Institute for Chemistry, University of Rostock, Rostock, 18059, Germany 3 Department of Chemistry, University of Wisconsin-Madison, Madison, WI 53706, USA * weinhold@chem.wisc.edu + these authors contributed equally to this work Geometry optimizations and frequency analyses were performed using the ORCA quantum chemistry code. The methods employed in this study are Hartree Fock (HF), density functional theory (DFT) as well as second order Møller Plesset perturbation theory (MP2) and the efficient domain based local pair-natural orbital coupled-cluster method with single, double and perturbative triple excitations (DLPNO-CCSD(T)). For DFT calculations the hybrid functionals B3LYP and PBE0 have been used. The applied basis sets are G** for HF, def2-tzvp for DFT calculations and aug-cc-pvtz in the case of MP2 whereas an extrapolation to the complete basis set limit has been performed in the case of DLPNO-CCSD(T). Both density functionals have been used stand-alone, whereas in a second calculation Grimme s D3 dispersion correction and in a third calculation the D3 dispersion correction and a geometrical counterpoise correction have been applied. Finally, the highly efficient composite method PBEh-3c has been employed. In all cases geometry optimizations have been carried out except for the MP2 and DLPNO-CCSD(T) calculations which are single-point energy calculations on B3LYP-D3,gCP-based geometries. Furthermore, to judge the influence of the counterpoise correction using the supramolecular approach (CP) in comparison to a geometrical ansatz (gcp), B3LYP calculations with the G** basis set and counterpoise correction (with and without D3 dispersion correction) have been conducted. The latter, conventional counterpoise correction has been applied to the energies, only, and has not been included in the geometry optimization. All methods, basis sets, employed corrections, and labels used throughout this article are summarized in Table S1. Tight SCF and geometry convergence criteria were applied in all methods and fine numerical quadrature grids (grid5) were used in DFT calculations. Table S1. Methods, basis sets, employed corrections, and labels used throughout this article. label method basis set corrections comments HF HF G** B3LYP DFT (B3LYP functional) def2-tzvp B3LYP-CP DFT (B3LYP functional) G** CP no W 10 B3LYP-D3 DFT (B3LYP functional) def2-tzvp D3 B3LYP-D3,gCP DFT (B3LYP functional) def2-tzvp D3, gcp B3LYP-D3,CP DFT (B3LYP functional) G** D3, CP no W 10 PBE0 DFT (PBE0 functional) def2-tzvp PBE0-D3 DFT (PBE0 functional) def2-tzvp D3 PBE0-D3,gCP DFT (PBE0 functional) def2-tzvp D3, gcp PBEh-3c DFT (PBEh functional) def2-msvp D3, gcp MP2 MP2 aug-cc-pvtz single point on B3LYP-D3,gCP geometry CCSD(T)* DLPNO-CCSD(T) CBS single point on B3LYP-D3,gCP geometry The interaction energies of all clusters have been calculated with respect to infinitely separated, relaxed, neutral monomers as reference species. The optimized cluster energies are summarized in Table S2. 1
2 Table S2. Adiabatic binding energies binde in kj mol 1. A dash ( ) denotes an unstable geometry at the selected level of theory. Missing numbers indicate that CP corrections have not been evaluated for the neutral decamer. HF B3LYP B3LYP B3LYP B3LYP B3LYP PBE0 PBE0 PBE0 PBEh-3c MP2 CCSD(T)* -CP -D3 -D3,gCP -D3,CP -D3 -D3,gCP W W W3c W3u W5c W5p W5ip W W W8c W8cip W8b W8p W8ip W W10ip W10ip W /11
3 Table S3. H 2 O H 3 O + hydrogen bond lengths for all ion pair clusters in Å as obtained at the B3LYP-D3 level of theory. W 5ip W 8cip W 8ip W 10ip W 10ip r H O Table S4. Optimized QCE parameters a mf and b xv for the different methods applied in this study. a mf [J m 3 mol 1 ] HF B3LYP B3LYP-CP B3LYP-D B3LYP-D3,gCP B3LYP-D3,CP PBE PBE0-D PBE0-D3,gCP PBEh-3c MP CCSD(T)* b xv The values of the ionic product pk W at selected temperatures (298 K and 373 K) are listed in Table S5. In addition to the observations discussed in the main article, it is apparent that conventional couterpoise correction of the basis set superposition error (B3LYP-CP, B3LYP-D3,CP) does not yield satisfying results. 3/11
4 Table S5. Negative logarithm of the ionic product of water pk W at ambient temperature (298 K) and close to the boiling point (373 K). 298 K 373 K HF B3LYP B3LYP-CP B3LYP-D B3LYP-D3,gCP B3LYP-D3,CP PBE PBE0-D PBE0-D3,gCP PBEh-3c MP CCSD(T)* Exp. [ref. 42] The coordinates of all clusters applied in this study are given below for B3LYP-D3 geometries. Table S6. Geometry data in xyz format (Å) of all clusters applied in this study. W 1 O H H W 2 O O H H H H W 3c O O H H H H H O H W 3u O O H H H H /11
5 O H H W 5c O O H H H H O H O H O H H H H W 5p O O O O O H H H H H H H H H H W 5ip O O O O O H H H H H H H H H H /11
6 W 6 O O H H H H O H H O H H O H H O H H W 7 O O O O O H H H H H H H H H H H O H O H H W 8c O O O O O O O O H H H /11
7 H H H H H H H H H H H H H W 8cip O O O O O O O O H H H H H H H H H H H H H H H H W 8b O H H O H H O H H O H H O H /11
8 H O H H O H H O H H W 8p O O O H H H H H O O O H H O O H H H H H H H H H W 8ip O O O O O O O O H H H H H H H H H /11
9 H H H H H H H W 9 O O O O O O O H H H H H H H H H H H H H H O H H O H H W 10ip O O O O O H H H H H H H H H H H O /11
10 O O O O H H H H H H H H H W 10ip2 O O O H H H O H O H H H H H H H O O O O H H H H O H H H H H W 10 O O O O O O O O /11
11 O O H H H H H H H H H H H H H H H H H H H H /11
High-level Quantum Chemistry Methods and Benchmark Datasets for Molecules
High-level Quantum Chemistry Methods and Benchmark Datasets for Molecules Markus Schneider Fritz Haber Institute of the MPS, Berlin, Germany École Polytechnique Fédérale de Lausanne, Switzerland دانشگاه
More informationComputational Chemistry I
Computational Chemistry I Text book Cramer: Essentials of Quantum Chemistry, Wiley (2 ed.) Chapter 3. Post Hartree-Fock methods (Cramer: chapter 7) There are many ways to improve the HF method. Most of
More informationSUPPLEMENTARY INFORMATION
Calculations predict a stable molecular crystal of N 8 : Barak Hirshberg a, R. Benny Gerber a,b, and Anna I. Krylov c a Institute of Chemistry and The Fritz Haber Center for Molecular Dynamics, The Hebrew
More informationQuantum Chemistry for Supramolecular Complexes
Quantum Chemistry for Supramolecular Complexes Stefan Grimme Mulliken Center for Theoretical Chemistry, University of Bonn COSMO Symposium, March 2015 Supramolecular chemistry: chemistry beyond the covalent
More informationCHE3935. Lecture 4 Quantum Mechanical Simulation Methods Continued
CHE3935 Lecture 4 Quantum Mechanical Simulation Methods Continued 1 OUTLINE Review Introduction to CPMD MD and ensembles The functionals of density functional theory Return to ab initio methods Binding
More information4 Post-Hartree Fock Methods: MPn and Configuration Interaction
4 Post-Hartree Fock Methods: MPn and Configuration Interaction In the limit of a complete basis, the Hartree-Fock (HF) energy in the complete basis set limit (ECBS HF ) yields an upper boundary to the
More informationIntroduction to Electronic Structure Theory
CSC/PRACE Spring School in Computational Chemistry 2017 Introduction to Electronic Structure Theory Mikael Johansson http://www.iki.fi/~mpjohans Objective: To get familiarised with the, subjectively chosen,
More informationElectronic supplementary information (ESI) for. Completing a family: LiCN 3 H 4, the lightest alkali metal guanidinate
Electronic supplementary information (ESI) for Completing a family: LiCN 3 H 4, the lightest alkali metal guanidinate Peter Klaus Sawinski, a Volker L. Deringer a and Richard Dronskowski a,b, * a Institute
More informationJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah
1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations
More informationLec20 Fri 3mar17
564-17 Lec20 Fri 3mar17 [PDF]GAUSSIAN 09W TUTORIAL www.molcalx.com.cn/wp-content/uploads/2015/01/gaussian09w_tutorial.pdf by A Tomberg - Cited by 8 - Related articles GAUSSIAN 09W TUTORIAL. AN INTRODUCTION
More informationIntroduction to computational chemistry Exercise I: Structure and electronic energy of a small molecule. Vesa Hänninen
Introduction to computational chemistry Exercise I: Structure and electronic energy of a small molecule Vesa Hänninen 1 Introduction In this exercise the equilibrium structure and the electronic energy
More informationExercise 1: Structure and dipole moment of a small molecule
Introduction to computational chemistry Exercise 1: Structure and dipole moment of a small molecule Vesa Hänninen 1 Introduction In this exercise the equilibrium structure and the dipole moment of a small
More informationQMC dissociation energy of the water dimer: Time step errors and backflow calculations
QMC dissociation energy of the water dimer: Time step errors and backflow calculations Idoia G. de Gurtubay and Richard J. Needs TCM group. Cavendish Laboratory University of Cambridge Idoia G. de Gurtubay.
More informationMO Calculation for a Diatomic Molecule. /4 0 ) i=1 j>i (1/r ij )
MO Calculation for a Diatomic Molecule Introduction The properties of any molecular system can in principle be found by looking at the solutions to the corresponding time independent Schrodinger equation
More informationRelative energetics of acetyl-histidine. protomers with and without Zn 2+ and a. benchmark of energy methods
Relative energetics of acetyl-histidine protomers with and without Zn 2+ and a benchmark of energy methods Markus Schneider and Carsten Baldauf,, Fritz-aber-Institut der Max-Planck-Gesellschaft, Theory
More informationElectron Correlation Methods
Electron Correlation Methods HF method: electron-electron interaction is replaced by an average interaction E HF c = E 0 E HF E 0 exact ground state energy E HF HF energy for a given basis set HF E c
More information( R)Ψ el ( r;r) = E el ( R)Ψ el ( r;r)
Born Oppenheimer Approximation: Ĥ el ( R)Ψ el ( r;r) = E el ( R)Ψ el ( r;r) For a molecule with N electrons and M nuclei: Ĥ el What is E el (R)? s* potential surface Reaction Barrier Unstable intermediate
More informationElectronic quantum effect on hydrogen bond geometry in. water dimer
Electronic quantum effect on hydrogen bond geometry in water dimer Danhui Li 1,2, Zhiyuan Zhang 1,2 Wanrun Jiang 1,2 Depeng Zhang 1,2 Yu Zhu 1,2 and Zhigang Wang 1,2* 1 Institute of Atomic and Molecular
More informationCalculation of Ligand Dissociation Energies in Large Transition-Metal Complexes arxiv: v2 [physics.chem-ph] 20 Mar 2018
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes arxiv:1801.06584v2 [physics.chem-ph] 20 Mar 2018 Tamara Husch, Leon Freitag, and Markus Reiher ETH Zürich, Laboratorium für
More informationJack Simons, Henry Eyring Scientist and Professor Chemistry Department University of Utah
1. Born-Oppenheimer approx.- energy surfaces 2. Mean-field (Hartree-Fock) theory- orbitals 3. Pros and cons of HF- RHF, UHF 4. Beyond HF- why? 5. First, one usually does HF-how? 6. Basis sets and notations
More informationT. Helgaker, Department of Chemistry, University of Oslo, Norway. T. Ruden, University of Oslo, Norway. W. Klopper, University of Karlsruhe, Germany
1 The a priori calculation of molecular properties to chemical accuarcy T. Helgaker, Department of Chemistry, University of Oslo, Norway T. Ruden, University of Oslo, Norway W. Klopper, University of Karlsruhe,
More informationAb initio calculations for potential energy surfaces. D. Talbi GRAAL- Montpellier
Ab initio calculations for potential energy surfaces D. Talbi GRAAL- Montpellier A theoretical study of a reaction is a two step process I-Electronic calculations : techniques of quantum chemistry potential
More informationSupplemental Material: Experimental and Theoretical Investigations of the Electronic Band Structure of Metal-Organic Framework of HKUST-1 Type
Supplemental Material: Experimental and Theoretical Investigations of the Electronic Band Structure of Metal-Organic Framework of HKUST-1 Type Zhigang Gu, a Lars Heinke, a,* Christof Wöll a, Tobias Neumann,
More informationPublicat ion I. Publication I
Publicat ion I I Publication I K. J. Jalkanen, V. W. Jurgensen and I. M. Degtyarenko, Linear response properties required to simulate vibrational spectra of biomolecules in various media: (R)-Phenyloxirane
More informationComputational Chemistry. An Introduction to Molecular Dynamic Simulations
Computational Chemistry An Introduction to Molecular Dynamic Simulations Computational chemistry simulates chemical structures and reactions numerically, based in full or in part on the fundamental laws
More informationAccurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory
pubs.acs.org/jctc Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory Ka Un Lao, Rainer Scha ffer, Georg Jansen,*, and John M. Herbert*, Department
More informationPost Hartree-Fock: MP2 and RPA in CP2K
Post Hartree-Fock: MP2 and RPA in CP2K A tutorial Jan Wilhelm jan.wilhelm@chem.uzh.ch 4 September 2015 Further reading MP2 and RPA by Mauro Del Ben, Jürg Hutter, Joost VandeVondele Del Ben, M; Hutter,
More information2~:J~ -ryej- r- 2 Jr. A - f3. sr(djk nv~tor rn~ +~ rvjs (::-CJ) ::;-1-.'--~ -. rhd. ('-.Ji.L.~ )- r'-d)c, -r/~ JJr - 2~d ~2-Jr fn'6.
.~, ~ I, sr(djk nv~tor rn~ +~ rvjs (::-CJ) ::;-1-.'--~ -. rhd. ('-.Ji.L.~ )- r'-d)c, -r/~ JJr - 2~d ~2-Jr fn'6.)1e'" 21t-ol Je C'...-------- lj-vi, J? Jr Jr \Ji 2~:J~ -ryej- r- 2 Jr A - f3 c _,~,= ~,.,w._..._.
More informationOVERVIEW OF QUANTUM CHEMISTRY METHODS
OVERVIEW OF QUANTUM CHEMISTRY METHODS Outline I Generalities Correlation, basis sets Spin II Wavefunction methods Hartree-Fock Configuration interaction Coupled cluster Perturbative methods III Density
More informationSupporting Information
Supporting Information Computational Evidence of Inversion of 1 L a and 1 L b -Derived Excited States in Naphthalene Excimer Formation from ab Initio Multireference Theory with Large Active Space: DMRG-CASPT2
More informationAn Introduction to Quantum Chemistry and Potential Energy Surfaces. Benjamin G. Levine
An Introduction to Quantum Chemistry and Potential Energy Surfaces Benjamin G. Levine This Week s Lecture Potential energy surfaces What are they? What are they good for? How do we use them to solve chemical
More informationOcta-Acid Binding Affinities with QM Methods
Octa-Acid Binding Affinities with QM Methods Ulf Ryde Theoretical Chemistry Lund University Sweden 8 H B 7 Distance (Å) 6 5 4 3 2 1 0 0 1 2 3 4 5 6 Time (ns) 7 8 9 10 1. Intro 2. DFT-D3 3. CCSD(T) 4. MD
More informationHartree, Hartree-Fock and post-hf methods
Hartree, Hartree-Fock and post-hf methods MSE697 fall 2015 Nicolas Onofrio School of Materials Engineering DLR 428 Purdue University nonofrio@purdue.edu 1 The curse of dimensionality Let s consider a multi
More informationElectronic structure theory: Fundamentals to frontiers. 2. Density functional theory
Electronic structure theory: Fundamentals to frontiers. 2. Density functional theory MARTIN HEAD-GORDON, Department of Chemistry, University of California, and Chemical Sciences Division, Lawrence Berkeley
More informationAN INTRODUCTION TO QUANTUM CHEMISTRY. Mark S. Gordon Iowa State University
AN INTRODUCTION TO QUANTUM CHEMISTRY Mark S. Gordon Iowa State University 1 OUTLINE Theoretical Background in Quantum Chemistry Overview of GAMESS Program Applications 2 QUANTUM CHEMISTRY In principle,
More informationQMC dissociation energies of three-electron hemibonded radical cation dimers... and water clusters
QMC dissociation energies of three-electron hemibonded radical cation dimers... and water clusters Idoia G. de Gurtubay TCM group. Cavendish Laboratory University of Cambridge Idoia G. de Gurtubay. Quantum
More informationQUANTUM CHEMISTRY PROJECT 3: ATOMIC AND MOLECULAR STRUCTURE
Chemistry 460 Fall 2017 Dr. Jean M. Standard November 1, 2017 QUANTUM CHEMISTRY PROJECT 3: ATOMIC AND MOLECULAR STRUCTURE OUTLINE In this project, you will carry out quantum mechanical calculations of
More informationElectronic Supplementary Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 2014 Electronic Supplementary Information Computational investigation of structural
More informationplatinum and iridium complexes
SUPPORTING INFORMATION A relativistic DFT methodology for calculating the structures and NMR chemical shifts of octahedral platinum and iridium complexes Jan Vícha, Michael Patzschke, Radek Marek Figure
More informationComputational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions
Computational and spectroscopic investigation of 7-azaindole: Solvation and intermolecular interactions Michael Kamrath, Krista Cruse, Nathan Erickson, Molly Beernink Abstract We report results of an experimental
More informationDensity functionals applied to biomolecules and their non-covalent interactions
BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS FACULTY OF CHEMICAL TECHNOLOGY AND BIOTECHNOLOGY GEORGE A. OLAH DOCTORAL SCHOOL Density functionals applied to biomolecules and their non-covalent interactions
More informationIntroduction to Computational Chemistry Exercise 2
Introduction to Computational Chemistry Exercise 2 Intermolecular interactions and vibrational motion Lecturer: Antti Lignell Name Introduction In this computer exercise, we model intermolecular interactions
More informationChemistry 4560/5560 Molecular Modeling Fall 2014
Final Exam Name:. User s guide: 1. Read questions carefully and make sure you understand them before answering (if not, ask). 2. Answer only the question that is asked, not a different question. 3. Unless
More informationCharge-Transfer and Dispersion Energies in Water Clusters
II.26 Charge-Transfer and Dispersion Energies in Water Clusters Suehiro Iwata 1,2, Pradipta Bandyopadhyay 3, Sotiris S. Xantheas 4 1)Toyota Physical and Chemical Research Institute (2008-2012, fellow)
More informationDepartment of Chemistry, Pohang University of Science and Technology, Pohang ,
Highly stable CO 2 /N 2 and CO 2 /CH 4 selectivity in hypercrosslinked heterocyclic porous polymers Muhammad Saleh,, Han Myoung Lee, K. Christian Kemp and Kwang S. Kim*, Department of Chemistry, Pohang
More informationCASSCF and NEVPT2 calculations: Ground and excited states of multireference systems. A case study of Ni(CO)4 and the magnetic system NArO
CASSCF and NEVPT2 calculations: Ground and excited states of multireference systems. A case study of Ni(CO)4 and the magnetic system NArO The ground states of many molecules are often well described by
More informationCOMPUTATIONAL STUDIES OF BONDING AND PHOSPHORESCENT PROPERTIES OF GROUP 12 OLIGOMERS AND EXTENDED EXCIMERS. John J. Determan, B.A.
COMPUTATIONAL STUDIES OF BONDING AND PHOSPHORESCENT PROPERTIES OF GROUP 12 OLIGOMERS AND EXTENDED EXCIMERS John J. Determan, B.A. Thesis Prepared for the Degree of MASTER OF SCIENCE UNIVERSITY OF NORTH
More informationTutorial I: IQ MOL and Basic DFT and MP2 Calculations 1 / 30
Tutorial I: IQ MOL and Basic DFT and MP2 Calculations Q-Chem User Workshop, Denver March 21, 2015 1 / 30 2 / 30 Introduction to IQMOL DFT and MP2 Calculations 3 / 30 IQMOL and Q-CHEM IQMOL is an open-source
More informationHow Partial Atomic Charges and Bonding. Orbitals Affect the Reactivity of Aluminum
Supporting Information for: How Partial Atomic Charges and Bonding Orbitals Affect the Reactivity of Aluminum Clusters with Water? Anthony M.S Pembere ξ, Xianhu Liu ξ, Weihua Ding, Zhixun Luo * State Key
More informationDensity Functional Theory
Chemistry 380.37 Fall 2015 Dr. Jean M. Standard October 28, 2015 Density Functional Theory What is a Functional? A functional is a general mathematical quantity that represents a rule to convert a function
More information2. Surface geometric and electronic structure: a primer
2. Surface geometric and electronic structure: a primer 2.1 Surface crystallography 2.1.1. Crystal structures - A crystal structure is made up of two basic elements: lattice + basis Basis: Lattice: simplest
More informationOpen Access. Thomas Zuschneid and Guenter Haefelinger*
32 The Open Magnetic Resonance Journal, 2008, 1, 32-53 Open Access Influence of Systematic Variations of Molecular Geometries of Small Hydrocarbons on ab initio HF/6-31G* and 6-311G* GIAO Calculated 1
More informationGEM4 Summer School OpenCourseWare
GEM4 Summer School OpenCourseWare http://gem4.educommons.net/ http://www.gem4.org/ Lecture: Molecular Mechanics by Ju Li. Given August 9, 2006 during the GEM4 session at MIT in Cambridge, MA. Please use
More informationList of Figures Page Figure No. Figure Caption No. Figure 1.1.
List of Figures Figure No. Figure Caption Page No. Figure 1.1. Cation- interactions and their modulations. 4 Figure 1.2. Three conformations of benzene dimer, S is not a minimum on the potential energy
More informationQ-Chem 4.0: Expanding the Frontiers. Jing Kong Q-Chem Inc. Pittsburgh, PA
Q-Chem 4.0: Expanding the Frontiers Jing Kong Q-Chem Inc. Pittsburgh, PA Q-Chem: Profile Q-Chem is a high performance quantum chemistry program; Contributed by best quantum chemists from 40 universities
More informationPerformance of Hartree-Fock and Correlated Methods
Chemistry 460 Fall 2017 Dr. Jean M. Standard December 4, 2017 Performance of Hartree-Fock and Correlated Methods Hartree-Fock Methods Hartree-Fock methods generally yield optimized geomtries and molecular
More informationMolecular Mechanics: The Ab Initio Foundation
Molecular Mechanics: The Ab Initio Foundation Ju Li GEM4 Summer School 2006 Cell and Molecular Mechanics in BioMedicine August 7 18, 2006, MIT, Cambridge, MA, USA 2 Outline Why are electrons quantum? Born-Oppenheimer
More informationAb initio treatment of electron correlations in polymers: Lithium hydride
JOURNAL OF CHEMICAL PHYSICS VOLUME 112, NUMBER 10 8 MARCH 2000 Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer Ayjamal Abdurahman a) Max-Planck-Institut
More informationDispersion Interactions from the Exchange-Hole Dipole Moment
Dispersion Interactions from the Exchange-Hole Dipole Moment Erin R. Johnson and Alberto Otero-de-la-Roza Chemistry and Chemical Biology, University of California, Merced E. R. Johnson (UC Merced) Dispersion
More informationSupporting Information
Supporting Information Wiley-VCH 2007 69451 Weinheim, Germany Synthesis and Properties of the THF Solvates of Extremely Soluble Bis(2,4,6-trimethylphenyl)calcium and Tris(2,6-dimethoxyphenyl)dicalcium
More informationUptake of OH radical to aqueous aerosol: a computational study
Uptake of OH radical to aqueous aerosol: a computational study Grigory Andreev Karpov Institute of Physical Chemistry 10 Vorontsovo pole, Moscow, 105064, Russia Institute of Physical Chemistry and Electrochemistry
More informationIntroduction to Computational Chemistry
Introduction to Computational Chemistry Vesa Hänninen Laboratory of Physical Chemistry Chemicum 4th floor vesa.hanninen@helsinki.fi September 10, 2013 Lecture 3. Electron correlation methods September
More informationThe adiabatic connection
The adiabatic connection Trygve Helgaker, Andy Teale, and Sonia Coriani Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry, University of Oslo, Norway Dipartimento di Scienze
More informationSupporting Information
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is the Owner Societies 214 Infrared Spectroscopy from Ab Initio Molecular Dynamics - the MeCN-HCl Molecular
More informationPotassium(I) in water from Theoretical Calculations
Potassium(I) in water from Theoretical Calculations Maria Rudbeck U.U.D.M. Project Report 2006:9 Examensarbete i matematik, 20 poäng Handledare: Daniel Spånberg, Institutionen för materialkemi och Lars-Erik
More informationPeriodic Trends in Properties of Homonuclear
Chapter 8 Periodic Trends in Properties of Homonuclear Diatomic Molecules Up to now, we have discussed various physical properties of nanostructures, namely, two-dimensional - graphene-like structures:
More informationJoint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data January 2012
2327-3 Joint ICTP-IAEA Workshop on Fusion Plasma Modelling using Atomic and Molecular Data 23-27 January 2012 Qunatum Methods for Plasma-Facing Materials Alain ALLOUCHE Univ.de Provence, Lab.de la Phys.
More informationAdvanced in silico drug design
Advanced in silico drug design RNDr. Martin Lepšík, Ph.D. Lecture: Advanced scoring Palacky University, Olomouc 2016 1 Outline 1. Scoring Definition, Types 2. Physics-based Scoring: Master Equation Terms
More informationMethods for Treating Electron Correlation CHEM 430
Methods for Treating Electron Correlation CHEM 430 Electron Correlation Energy in the Hartree-Fock approximation, each electron sees the average density of all of the other electrons two electrons cannot
More informationManuel Díaz-Tinoco and J. V. Ortiz Department of Chemistry and Biochemistry Auburn University Auburn AL Abstract
JCP Comment on Are polynuclear superhalogens without halogen atoms probable? A high level ab initio case study on triple bridged binuclear anions with cyanide ligands [J. Chem. Phys. 140, 094301 (2014)]
More informationElectron Correlation
Electron Correlation Levels of QM Theory HΨ=EΨ Born-Oppenheimer approximation Nuclear equation: H n Ψ n =E n Ψ n Electronic equation: H e Ψ e =E e Ψ e Single determinant SCF Semi-empirical methods Correlation
More informationSpectroscopy of the Cyano Radical in an Aqueous Environment
4854 J. Phys. Chem. A 2006, 110, 4854-4865 Spectroscopy of the Cyano Radical in an Aqueous Environment Piotr A. Pieniazek, Stephen E. Bradforth,* and Anna I. Krylov* Department of Chemistry, UniVersity
More informationChemistry 334 Part 2: Computational Quantum Chemistry
Chemistry 334 Part 2: Computational Quantum Chemistry 1. Definition Louis Scudiero, Ben Shepler and Kirk Peterson Washington State University January 2006 Computational chemistry is an area of theoretical
More informationElectron Correlation - Methods beyond Hartree-Fock
Electron Correlation - Methods beyond Hartree-Fock how to approach chemical accuracy Alexander A. Auer Max-Planck-Institute for Chemical Energy Conversion, Mülheim September 4, 2014 MMER Summerschool 2014
More informationExtending Kohn-Sham density-functional theory
Extending Kohn-Sham density-functional theory Julien Toulouse Université Pierre & Marie Curie and CNRS, Paris, France Email: julien.toulouse@upmc.fr Web page: www.lct.jussieu.fr/pagesperso/toulouse/ January
More informationAdvanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ 6 Strengths of DFT DFT is one of many theories used by (computational)
More informationCoupled-cluster and perturbation methods for macromolecules
Coupled-cluster and perturbation methods for macromolecules So Hirata Quantum Theory Project and MacroCenter Departments of Chemistry & Physics, University of Florida Contents Accurate electronic structure
More informationThe rôle of surfaces in prebiotic chemistry. Piero Ugliengo University of Torino Dip. Chimica Via P. Giuria, 7 - Torino
The rôle of surfaces in prebiotic chemistry Piero Ugliengo University of Torino Dip. Chimica Via P. Giuria, 7 - Torino 1 A collaborative work Dip. Chimica - NIS Centre Torino University TO BCN Dep. Quimica
More informationPractical Advice for Quantum Chemistry Computations. C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology
Practical Advice for Quantum Chemistry Computations C. David Sherrill School of Chemistry and Biochemistry Georgia Institute of Technology Choice of Basis Set STO-3G is too small 6-31G* or 6-31G** 6 probably
More informationInteraction energy of DNA base pairs and amino acid pairs: DFT, DFTB and WFT calculations
Interaction energy of DNA base pairs and amino acid pairs: DFT, DFTB and WFT calculations Tomáš Kubař, Petr Jurečka, Jirka Černý, Honza Řezáč, Michal Otyepka, Haydée Valdés and Pavel Hobza* Institute of
More informationNathan E. Schultz, Benjamin F. Gherman, Christopher J. Cramer,* and Donald G. Truhlar*
August 18, 2006 Revisions for JPC B Pd n CO (n = 1,2): Accurate Ab Initio Bond Energies, Geometries, and Dipole Moments and the Applicability of Density Functional Theory for Fuel Cell Modeling Nathan
More informationExtrapolation of Atomic Natural Orbitals of basis set to complete basis set limit
Extrapolation of Atomic Natural Orbitals of basis set to complete basis set limit Jaroslav Granatier Institute of Physical Chemistry and Chemical Physisc, Slovak University of Technology in Bratislava,
More informationExchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride. Dimer. Philip Straughn
Exchange Correlation Functional Investigation of RT-TDDFT on a Sodium Chloride Dimer Philip Straughn Abstract Charge transfer between Na and Cl ions is an important problem in physical chemistry. However,
More informationSupplementary Information for Electronic signature of the instantaneous asymmetry in the first coordination shell in liquid water
Supplementary Information for Electronic signature of the instantaneous asymmetry in the first coordination shell in liquid water Thomas D. Kühne 1, 2 and Rustam Z. Khaliullin 1, 1 Institute of Physical
More informationBenzene Dimer: dispersion forces and electronic correlation
Benzene Dimer: dispersion forces and electronic correlation Introduction The Benzene dimer is an ideal example of a system bound by π-π interaction, which is in several cases present in many biologically
More informationElectric properties of molecules
Electric properties of molecules For a molecule in a uniform electric fielde the Hamiltonian has the form: Ĥ(E) = Ĥ + E ˆµ x where we assume that the field is directed along the x axis and ˆµ x is the
More informationLecture 5: More about one- Final words about the Hartree-Fock theory. First step above it by the Møller-Plesset perturbation theory.
Lecture 5: More about one- determinant wave functions Final words about the Hartree-Fock theory. First step above it by the Møller-Plesset perturbation theory. Items from Lecture 4 Could the Koopmans theorem
More informationA. MP2 - Inclusion of counterpoise in the optimisation step
A. MP2 - Inclusion of counterpoise in the optimisation step Figure S1. Top and side views of the M_FS_SF_A and M_FS_SF_R IP-dimer structures computed at the MP2 level with (orange) and without (blue) counterpoise
More informationElectronic Supplementary Information (ESI): First Principles Study of Photo-oxidation Degradation Mechanisms in P3HT for Organic Solar Cells
Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics. This journal is The Royal Society of Chemistry 2014 Electronic Supplementary Information (ESI): First Principles Study of
More informationTHE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS. Xuelin Wang, B.S., M.S
THE PERFORMANCE OF DENSITY FUNCTIONALS WITH RESPECT TO THE CORRELATION CONSISTENT BASIS SETS Xuelin Wang, B.S., M.S Dissertation Prepared for the Degree of DOCTOR OF PHILOSOPHY UNIVERSITY OF NORTH TEXAS
More informationTHEORETICAL INVESTIGATIONS OF PI-PI AND SULFUR-PI INTERACTIONS AND THEIR ROLES IN BIOMOLECLUAR SYSTEMS. Anthony P. Tauer
THEORETICAL INVESTIGATIONS OF PI-PI AND SULFUR-PI INTERACTIONS AND THEIR ROLES IN BIOMOLECLUAR SYSTEMS A Thesis Presented to The Academic Faculty by Anthony P. Tauer In Partial Fulfillment of the Requirements
More informationChapter 5 Predicted A-X Transition Frequencies and 2-Dimensional Torsion-Torsion Potential Energy Surfaces of HOCH 2 OO and HOC(CH 3 ) 2 OO
119 Chapter 5 Predicted A-X Transition Frequencies and 2-Dimensional Torsion-Torsion Potential Energy Surfaces of HOCH 2 OO and HOC(CH 3 ) 2 OO Abstract In Chapter 4, we presented the 1 (OH stretch) vibrational
More informationThe calculation of the universal density functional by Lieb maximization
The calculation of the universal density functional by Lieb maximization Trygve Helgaker, Andy Teale, and Sonia Coriani Centre for Theoretical and Computational Chemistry (CTCC), Department of Chemistry,
More informationG1-3 These methods are based on ab initio molecular orbital calculations. Electron correlation is calculated using MP2 or MP4 and QCI.
23. High Accuracy Energy Methods 23.1 Gaussian-n Methods The method keywords G1, G2, G2MP2, G3, G3MP2, G3B3, G3MP2B3, G4, and G4MP2 perform high accuracy complex energy computations in Gaussian. Essentially,
More informationAdvanced Electronic Structure Theory Density functional theory. Dr Fred Manby
Advanced Electronic Structure Theory Density functional theory Dr Fred Manby fred.manby@bris.ac.uk http://www.chm.bris.ac.uk/pt/manby/ Course overview This is a course about density functional theory (DFT)
More informationQUANTUM CHEMISTRY PROJECT 3: PARTS B AND C
Chemistry 460 Fall 2017 Dr. Jean M. Standard November 6, 2017 QUANTUM CHEMISTRY PROJECT 3: PARTS B AND C PART B: POTENTIAL CURVE, SPECTROSCOPIC CONSTANTS, AND DISSOCIATION ENERGY OF DIATOMIC HYDROGEN (20
More informationThe role of exchange in systematic DFT errors for some organic reactionsw
COMMUNICATION www.rsc.org/pccp Physical Chemistry Chemical Physics The role of exchange in systematic DFT errors for some organic reactionsw David R. B. Brittain,* ab Ching Yeh Lin, ab Andrew T. B. Gilbert,
More informationYan Zhao and Donald G. Truhlar Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, MN
1 July 23, 2005 Final Author Version Infinite-Basis Calculations of Binding Energies for the Hydrogen Bonded and Stacked Tetramers of Formic Acid and Formamide and Their Use for Validation of Hybrid DFT
More informationNoncovalent interactions in biochemistry
Noncovalent interactions in biochemistry Kevin E. Riley 1 and Pavel Hobza 2,3 Noncovalent interactions are known to play a key role in biochemistry. The knowledge of stabilization (relative) energies and
More informationIFM Chemistry Computational Chemistry 2010, 7.5 hp LAB2. Computer laboratory exercise 1 (LAB2): Quantum chemical calculations
Computer laboratory exercise 1 (LAB2): Quantum chemical calculations Introduction: The objective of the second computer laboratory exercise is to get acquainted with a program for performing quantum chemical
More information