'Basis set' presentation slideshows

Physical Chemistry 2 nd Edition

Chapter 26 Computational Chemistry. Physical Chemistry 2 nd Edition. Thomas Engel, Philip Reid. Objectives. Discover the usage of numerical methods. Discussion is the Hartree-Fock molecular orbital model. Outline. The Promise of Computational Chemistry Potential Energy Surfaces

1.06k views • 68 slides

Comparative Study of Three Methods of Calculating Atomic Charge in a Molecule

Comparative Study of Three Methods of Calculating Atomic Charge in a Molecule. Wanda Lew Heather Harding Sharam Emami Shungo Miyabe San Francisco State University Tomekia Simeon Jackson State University Source of Wisdom: Sergio Aragon January 16, 2004.

762 views • 63 slides

Potential energy surfaces for inelastic collisions

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Basis Set

Basis Set. Model chemistry: theoretical method and basis set. Goal: select the most accurate calculation that is computationally feasible for a given molecular system. Model Chemistries - three areas of consideration. Basis sets Theoretical methods. Basis set.

3.82k views • 48 slides

Born-Oppenheimer Approximation ? T N =0, V NN =ct

Hartree-Fock equations. Born-Oppenheimer Approximation ? T N =0, V NN =ct. - Core integral (one-electron integral. - Coulombian integral (two-electron integral). - Exchange integral (two-electron integral).

875 views • 46 slides

Terascaling Applications on HPCx: The First 12 Months

Terascaling Applications on HPCx: The First 12 Months. Mike Ashworth HPCx Terascaling Team HPCx Service CCLRC Daresbury Laboratory UK m.ashworth@dl.ac.uk http://www.hpcx.ac.uk/. Outline. Terascaling Objectives Case Studies DL-POLY CRYSTAL CASTEP AMBER PFARM PCHAN POLCOMS

487 views • 42 slides

experimental helium E = -79.0 eV = 1 st + 2 nd IP = 24.6 eV + 54.4 eV = - 79.0 eV

509 views • 42 slides

FMRI Time Series Analysis

FMRI Time Series Analysis. Mark Woolrich & Steve Smith Oxford University Centre for Functional Magnetic Resonance Imaging of the Brain (FMRIB). FMRI Time Series Analysis Overview. Noise modelling (autocorrelation) Signal modelling: Complex parameterised HRF model

661 views • 42 slides

Solid State Computing

Solid State Computing. Peter Ballo. Models. Classical: Quantum mechanical: H ? = E ? Semi-empirical methods Ab-initio methods. Molecular Mechanics. atoms = spheres bonds = springs

632 views • 38 slides

Decoding Human Face Processing

Decoding Human Face Processing. Ankit Awasthi Prof. Harish Karnick. Motivation. One of the most important goals of Computer Vision researchers is to come up with a algorithm which can process face images and classify into different categories (based on gender, emotions, identity etc.)

537 views • 36 slides

464 views • 32 slides

Theoretical background

Theoretical background 1. Early orbital concepts for the description of saturated and unsaturated compounds - Quantum Chemistry - Molecular orbital (MO) description of the allyl cation, radical and anion - Resonance descripton of the allyl cation, radical and anion

772 views • 29 slides

Bonding III

Bonding III. Valence Bond Theory and Molecular Orbital Theory. Valence Bond Theory. Extends the Lewis concept of electron pair bonds by introducing the notion of orbital overlap and hybridization . Hybridization is necessary to account for molecular geometry predicted by VSEPR

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Larger Molecules / Longer Time Scales

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Social headlights task force: DIAGRAMS, SCENARIOS, ...

DRAFT. Social headlights task force: DIAGRAMS, SCENARIOS,. Ann Bassetti 14 May 2012. Teams & contributors. Federated Social Web XG / Community Group Social Business Community Group Social Headlights Task Force Particular thanks to:. Lloyd Fassett Rich Rogers David Robinson

328 views • 20 slides

Temporal Basis Functions

287 views • 17 slides

From Spatial Computing to Tactical Command of Swarms

From Spatial Computing to Tactical Command of Swarms. Jacob Beal. 2012 AAAI Fall Symposium: Human Control of Bio-Inspired Swarms November, 2012.

254 views • 14 slides

Javier Junquera

Exercises on basis set generation Convergence of the basis set with size. Javier Junquera. Most important reference followed in this lecture. Bulk Si, a semiconductor that crystallizes in the diamond structure. As starting point, we assume the theoretical lattice constant of bulk Si .

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Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009

Statistical Mechanics and Multi-Scale Simulation Methods ChBE 591-009. Prof. C. Heath Turner Lecture 06. Some materials adapted from Prof. Keith E. Gubbins: http://gubbins.ncsu.edu Some materials adapted from Prof. David Kofke: http://www.cbe.buffalo.edu/kofke.htm.

229 views • 10 slides

Social networking task force

227 views • 8 slides