Table of Contents
GAMESS-UK Session 2 More Advanced Options
Contents
Analysing the Wavefunction
Analysis Options - Properties
Analysis Options - Graphics
Graphics - GDEF
Graphics - CALC
Graphics - SURFACE
Analysis options - Potential Derived Charges I.
Analysis options - Potential Derived Charges II.
DFT Calculations: Quadrature Selection
DFT Calculations: Use of the Auxiliary basis Coulomb Fit
DFT Calculations: Use of the Auxiliary basis Coulomb Fit II.
Transition State Location
Generating the Initial Hessian
The Initial Hessian: RUNTYPE HESSIAN
Simple Transition State Location Examples
Effective Core Potentials I.
Effective Core Potentials II.
ECP Basis Sets
Relativistic Calculations (ZORA) I.
Relativistic Calculations (ZORA) II.
Moller Plesset Theory: Energy Evaluation
Moller Plesset Theory: Gradient Evaluation
Moller Plesset Theory: Direct MP2 Implementations
MP2 Gradient Algorithms
MCSCF and CASSCF
Integral Transformation
Direct-CI I.
Direct-CI II.
Direct-CI - 2B2 H2CO+
Direct-CI - Valence CI
Direct-CI - Multi Reference CI
Direct-CI - Properties
Selection-driven Table-CI
Selection-CI - Orbital Numbering and Symmetry
Selection-CI. Default Options
Selection-CI. Expanding the Default Options
Coupled Cluster: CCSD and CCSD(T)
Solvation - DRF
Other RUNTYPE’s
Multiple RUNTYPE Specification I.
Multiple RUNTYPE Specification II.
Other RUNTYPE’s: Examples
Other Analysis Codes 1. NBO
Other Analysis Codes 2. AIMPAC
TroubleShooting
Linearly Dependent Basis Sets
SCF Problems
SCF Problems II.
SCF Convergence Problems
Common Geometry Optimisation Problems 1.
Common Geometry Optimisation Problems 1.
Common Geometry Optimisation Problems 2.
Common Geometry Optimisation Problems 2.
Common Geometry Optimisation Problems 3.
Parallel GAMESS - Summary
Parallel Implementations of GAMESS-UK
Global Arrays
PeIGS 3.0 Parallel Performance
MP2 Gradient Algorithms
Aspects of Running the Parallel Code 1.
Aspects of Running the Parallel Code 2.
Parallel Examples 1. DFT - Explicit J and J-fit on Si8O25H18
Parallel Examples 2. SCF Analytic 2nd Derivatives
Parallel Examples 3. MP2 Gradients
GAMESS-UK. DFT B3LYP Performance IBM SP/p690, High-end and Commodity-based Systems
GAMESS-UK: DFT Calculations
GAMESS-UK: DFT HCTH on Valinomycin. Impact of Coulomb Fitting
SCF Analytic 2nd Derivatives Performance Cray T3E/1200, High-end and Commodity-based Systems
Hands-on session
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