Table of Contents
The GAMESS-UK Tutorial 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
Parallel Implementation of GAMESS-UK
Replicated and Distributed Data Parallel Strategies
Larger Problems - Distributed Data SCF
Global Arrays
Parallel Implementation of GAMESS-UK
Parallel Linear Algebra
Performance on IBM p690 - “Small” case
GAMESS-UK - The GA-based Implementation
Auxilliary Basis Coulomb Fit (I)
Auxilliary Basis Coulomb Fit (ii)
GAMESS-UK: DFT HCTH on Valinomycin. Impact of Coulomb Fitting
Performance of MP2 Gradient Module: High-end and Commodity-based Systems
DFT Analytic 2nd Derivatives Performance Commodity-based Systems - HCTH functional
Moving to Distributed Data. An MPI/ScaLAPACK Implementation of the SCF/DFT module
Implementation and Current Status
Distributed Data Implementation of GAMESS-UK
Biological Benchmark Systems
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
Quantum-Directed Virtual Evolution (QDVE)
The Catalytic Cycle
The Catalytic Complexes
The Genetic Algorithm
QDVE - Implementation
GAMESS-UK Taskfarming harness
SCF Convergence Scheme
Status of QDVE Project
The QM/MM Modelling Approach
Historical Overview
Hybrid Computational Schemes
CHARMM + GAMESS-UK
Enzyme QM/MM Applications
QM/MM Treatment of TIM
QM/MM Applications
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.
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