Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 Lecture 3.

Slides:



Advertisements
Similar presentations
Multireference Computational Methods for Organic Electronics
Advertisements

Electron Correlation Hartree-Fock results do not agree with experiment
Quantum Mechanics Calculations II Apr 2010 Postgrad course on Comp Chem Noel M. O’Boyle.
Ivan Rostov, Australian National University, Canberra
Chemistry 6440 / 7440 Density Functional Theory. Electronic Energy Components Total electronic energy can be partitioned E = E T + E NE +E J + E X +E.
CHE Inorganic, Physical & Solid State Chemistry Advanced Quantum Chemistry: lecture 4 Rob Jackson LJ1.16,
Density Functionals: Basic DFT Theory Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004.
Introduction to ab initio methods I Kirill Gokhberg.
Computational Spectroscopy II. ab initio Methods from part (d) Electronic Spectra Chemistry 713 Updated: February 20, 2008.
Density Functional Theory: a first look Patrick Briddon Theory of Condensed Matter Department of Physics, University of Newcastle, UK.
Jaguar in the Real World Used in national labs, industrial companies, and academic institutions worldwide Application areas include pharmaceutical, chemical,
A Fast Algorithm for Generalized Van Vleck Perturbation Theory Wanyi Jiang, Yuriy G. Khait, Alexander V. Gaenko, and Mark R. Hoffmann Chemistry Department,
Chemistry 6440 / 7440 Electron Correlation Effects.
Computational Spectroscopy II. ab initio Methods Multi-configuration Self-Consistent Field Theory Chemistry 713 Trocia Clasp.
PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.
Introduction to Computational Quantum Chemistry Ben Shepler Chem. 334 Spring 2006.
Electronic Structure for Excited States (multiconfigurational methods) Spiridoula Matsika.
Molecular Modeling: Density Functional Theory C372 Introduction to Cheminformatics II Kelsey Forsythe.
Quantum Calculations B. Barbiellini Thematics seminar April 21,2005.
Density Functional Theory And Time Dependent Density Functional Theory
Calculation of Molecular Structures and Properties Molecular structures and molecular properties by quantum chemical methods Dr. Vasile Chiş Biomedical.
Computational Chemistry
concepts, machinery & applications Gerrit Groenhof
Columbus Program System for Molecular Electronic Structure Relativistic Quantum Chemistry Capabilities Russell M. Pitzer Department of Chemistry Ohio State.
CC and CI in terms that even a Physicist can understand Karol Kowalski William R Wiley Environmental Molecular Sciences Laboratory and Chemical Sciences.
Quantum Mechanics in Biology Todd J. Martinez. Quantum Biology Is quantum mechanics necessary for biology? Yes, but mostly for “light” particles… Electrons.
Quantum & Physical Chemistry Computational Coordination Chemistry HARDWARE Did you know that:  The quantum mechanical wave equations can nowadays be solved.
Electronic Structure Theories (ab initio, DFT) and Software Jemmy Hu SHARCNET HPC Consultant at Trent University June 23,
Breaking Bonds: Consider the H 2 Molecule We can draw out possible electron configurations (configuration state functions/determinants) with which to represent.
How to probe the coordination chemistry and electronic spectroscopy of actinide compounds? DFT versus WFT methods Valérie Vallet Laboratoire PhLAM - University.
The Nuts and Bolts of First-Principles Simulation Durham, 6th-13th December : DFT Plane Wave Pseudopotential versus Other Approaches CASTEP Developers’
Relativistic Effects on the Heavy Metal-ligand NMR Spin-spin Couplings Copyright, 1996 © Dale Carnegie & Associates, Inc. Jana Khandogin and Tom Ziegler.
Quantum Mechanical Prediction of the Existence of Rare Gas-bound Species Katheryn Shi 1, Brent Wilson 2, Angela K. Wilson 3 1 TAMS, University of North.
First principles electronic structure: density functional theory
Density Functional Theory (DFT) DFT is an alternative approach to the theory of electronic structure; electron density plays a central role in DFT. Why.
Computer Evolution and Computational Chemistry 胡維平 國立中正大學化學暨生物化學系.
Accuracy of DFT Exchange-Correlation Functionals for H bonds in Small Water Clusters: Benchmarks Approaching the Complete Basis Set Limit Biswawajit Santra,
ChE 551 Lecture 23 Quantum Methods For Activation Barriers 1.
JULIEN TOULOUSE 1, ANDREAS SAVIN 2 and CARLO ADAMO 1 1 Laboratoire d’Electrochimie et de Chimie Analytique (UMR 7575) – Ecole Nationale Supérieure de Chimie.
©2013, Jordan, Schmidt & Kable Lecture 15 Lecture 15 Density Functional Theory & Potential Energy Surfaces Chemistry = f(x 1,y 1,z 1,…x N,y N,z N )
S. Ray Thomas Müller John von Neumann Institute for Computing Central Institute for Applied Mathematics Research Centre Jülich D Jülich,
PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.
Some Problems (Precautions) of ab initio Quantum Chemistry Jim Jr-Min Lin Most papers only show the “good” sides of the calculation and hide the problematic.
Lecture 17. Density Functional Theory (DFT)
A Method to Rapidly Predict the Injection Rate in Dye Sensitized Solar Cells. Daniel R. Jones and Alessandro Troisi Department of Chemistry and Centre.
Fundamentals of DFT R. Wentzcovitch U of Minnesota VLab Tutorial Hohemberg-Kohn and Kohn-Sham theorems Self-consistency cycle Extensions of DFT.
My first Gaussian input
TURBOMOLE Lee woong jae.
Chemistry 700 Lectures. Resources Grant and Richards, Foresman and Frisch, Exploring Chemistry with Electronic Structure Methods (Gaussian Inc., 1996)
Adrian Lange & John M. Herbert Department of Chemistry Ohio State University Molecular Spectroscopy Symposium, 6/21/07 Spurious charge-transfer contamination.
1 HOONO ISOMERIZATION TO HONO 2 INVOLVING CONICAL INTERSECTIONS T. J. DHILIP KUMAR, and JOHN R. BARKER Department of Atmospheric, Oceanic and Space Sciences,
Quantum Methods For Adsorption
Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 Lecture 2.
Start. Technische Universität Dresden Physikalische Chemie Gotthard Seifert Tight-binding Density Functional Theory DFTB an approximate Kohn-Sham DFT.
Molecular quantum mechanics - electron has cartesian and spin coordinates one electron functions one electron functions - no spin operator in electronic.
Computational Science & Engineering Department CSE Computational Chemistry Group, 2007 GAMESS-UK Workshop An Introduction to the Fundamentals of Quantum.
Advanced methods of molecular dynamics 1.Monte Carlo methods 2.Free energy calculations 3.Ab initio molecular dynamics 4.Quantum molecular dynamics 5.Trajectory.
PA4311 Quantum Theory of Solids Quantum Theory of Solids Mervyn Roy (S6) www2.le.ac.uk/departments/physics/people/mervynroy.
Basics of Quantum Chemistry Todd J. Martinez. “Conventional” Quantum Chemistry Is DFT the end of the story? No! Even the best DFT often yield errors of.
©2011, Jordan, Schmidt & Kable Lecture 13 Lecture 13 Self-consistent field theory This is how we do it.
SCAN: AN ACCURATE AND EFFICIENT DENSITY FUNCTIONAL FOR THE MATERIALS GENOME INITIATIVE JOHN P. PERDEW, TEMPLE UNIVERSITY JIANWEI SUN, ADRIENN RUZSINSZKY,
Andy Turner A (Very) Brief Introduction to Computational Chemistry edikt.
Structure of Presentation
Exchange-Correlation Functionals
Statistical Mechanics and Multi-Scale Simulation Methods ChBE
H2 Dissociation Curve. Performance of DFT Sergio Aragon San Francisco State University CalTech PASI January 4-16, 2004.
Density Functional Theory (introduced for many-electron systems)
Lan Cheng Department of Chemistry Johns Hopkins University
Quantum Chemistry / Quantum Mechanics Density Functional Theory
Presentation transcript:

Multiply Charged Ions Quantum Chemical Computations Trento, May 2002 Lecture 3

Multi-Reference Methods

Unrestricted Hartree-Fock

Multi-Configuration Self- Consistent Field (MCSCF) Bond Dissociation Multi-configuration nature E.g. O 3 TiF 3+ ( 1  + )

MR-CI(SD) Only MR-CISD practical Size inconsistent (“Davidson correction”) MR-ACPF, MR-AQCC CASPT2, MR-MBPT, CASMP2

Excited States CIS, TD-DFT, CCSD-EOM MC-SCF (Spin, symmetry)

He 2 2+ – avoided crossing

Density Functional Theory Hohenberg & Kohm: E = E(  ) E = V NN + T(  ) + V Ne (  ) + V ee (  ) Kohn-Sham:  =  i 2

DFT – 2 E(  ) = V NN + T S (  ) + V Ne (  ) + J(  )+E XC (  ) E XC (  ) not known LDA, BP86, BLYP, GGA (PW91), B3LYP

Relativity Scalar Effects Spin-orbit Coupling

Accuracy HF: good geometries MP2: good geometry, energy when appropriate DFT: good geom + energy CCSD(T) / MR-CISD: excellent energetics where applicable

Expense HF: N 4 MP2: N 5 DFT: N 3 CCSD(T): N 7 MCSCF, MR-CISD: e N Efficient codes for HF, MP2, DFT, CCSD(T)

Programs Gaussian (98) - John Pople ACES II (R. J. Bartlett, Floride - CC methods) ADF (Amsterdam, DFT) CADPAC (Cambridge, U.K.) Columbus (I. Shavitt, Columbus, Ohio) Dalton (Norway) Gamess-USA (M. Gordon, M. Schmidt, Iowa) Gamess-UK (Daresbury, UK) Jaguar (Schrödinger, inc - R. Friesner, Portland, Oregon) MOLCAS (Lund, Suède, B. Roos) MOLPRO (P. Knowles / H.-J. Werner, UK/Allemagne) NWChem (PNL, USA) Q-Chem (Gill, Head-Gordon, Schaeffer, …) Spartan (W. Hehre, Wavefunction inc.) Turbomole (R. Ahlrichs)