'Basis sets' presentation slideshows

Ab initio

973 views • 55 slides

Tucker Carrington, Richard Dawes, and Xiao-Gang Wang University of Montreal

Computing (ro-)vibrational spectra: beyond direct product basis sets. Tucker Carrington, Richard Dawes, and Xiao-Gang Wang University of Montreal. Two options:. To go beyond four atoms we must use better basis sets Two obvious strategies: (i) Contracted basis functions

733 views • 54 slides

Basis Sets

976 views • 51 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

Basis Sets

1.33k 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

627 views • 42 slides

Basis functions Atomic orbital basis sets Geometry optimization on PES Parabolic interpolation

Basis functions Atomic orbital basis sets Geometry optimization on PES Parabolic interpolation Basic procedure for one dimension Procedure for N-dimensions Characteristics of potential energy surface critical points General introduction to gradient methods of optimization.

561 views • 41 slides

Basis functions Atomic orbital basis sets Geometry optimization on PES Parabolic interpolation

Basis functions Atomic orbital basis sets Geometry optimization on PES Parabolic interpolation Basic procedure for one dimension Procedure for N-dimensions Characteristics of potential energy surface critical points General introduction to gradient methods of optimization.

650 views • 40 slides

Jim Greer

Spin-spin coupling in N@C 60 and P@C 60. Jim Greer. Review computed properties of group V atoms in C 60 Calculations of spin-spin interactions Next steps and calculations. Outline. Computational Methods. B3-LYP Density functional theory (unrestricted)

555 views • 38 slides

Basis Sets

710 views • 35 slides

Numerical Atomic Orbitals: An efficient basis for Order-N ab-initio simulations

544 views • 35 slides

Electronic Structure Theories (ab initio, DFT) and Software

Electronic Structure Theories (ab initio, DFT) and Software. Jemmy Hu SHARCNET HPC Consultant at Trent University June 23, 2010 https://www.sharcnet.ca/~jemmyhu/Trent_talk.ppt. Introduction. Theoretical background - ab initio methods - density functional theory (DFT) - basis set

672 views • 35 slides

Numerical Atomic Orbitals: An efficient basis for Order-N ab-initio simulations

439 views • 35 slides

Signal , Weight Vector Spaces and Linear Transformations

485 views • 33 slides

Quantum Chemistry in Molecular Modeling: Our Agenda

527 views • 33 slides

Multiply Charged Ions

346 views • 20 slides

Photophysics of Mononuclear Cu(I) Complexes

Photophysics of Mononuclear Cu(I) Complexes. Alan Gabrielli* and C. David Sherrill Center for Computational Molecular Science and Technology School of Chemistry and Biochemistry. *Southern Polytechnic State University. Background. Some complexes of copper(I) are luminescent

307 views • 18 slides

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298 views • 9 slides

1.3. ?? (Basis Sets)

1.3. ?? (Basis Sets). ???????????? ??????????????????????????? ?????????? ? Slater Type Orbitals (STO): Gaussian Type Orbitals (GTO): GTO ???????????????? STO ??????????????????????? GTO ?????????????????? ?? GTO ?????????????????????????. ?????

376 views • 8 slides

?-aug-cc-pv??

Augmented (increases) version of the preceding basis set. Valence orbitals. ? = d: doubly-. ?? = DZ: Double zeta. Refers to the valence orbitals Only 1). ?? = TZ: Triple zeta. ?-aug-cc-pv??. ?? = QZ: Quadreple-zeta. ?? = 5Z: Quintuple-zeta. ? = t: triply-.

237 views • 2 slides