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1 Introduction
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GAMESS-UK part2
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GAMESS-UK part2
Contents
1 Introduction
1.1 Treatment of Molecular Symmetry
1.2 The Role of the Dumpfile
2 Closed-Shell SCF Calculation
2.1 Spherical Harmonic Basis Sets
3 Closed-Shell Direct-SCF Calculation
4 RHF Open Shell Calculation
4.1 Direct-RHF Open Shell Calculation
5 UHF Calculation on the formaldehyde cation
5.1 Direct-UHF Calculation on the formaldehyde cation
6 GVB Calculation on the formaldehyde molecule
6.1 Direct-GVB Calculation on the formaldehyde molecule
7 ECP Calculation on the formaldehyde molecule
7.1 Non-Local Pseudopotential Calculation
7.2 Local Pseudopotential Calculation
8 In-core SCF Calculations
9 CASSCF Calculations
10 MCSCF Calculation
11 DFT Calculations
11.1 The DFT Directive and Default Settings
11.2 DFT Basis Sets
11.3 DFT Directive Options
11.4 Specification of Functionals
11.5 Specification of Integration Grids
11.6 Coulomb fitting
12 Møller Plesset MP2 and MP3 Calculations
12.1 MP2 Calculations
12.2 MP3 Calculations
12.3 Freezing and Discarding Orbitals
12.4 Direct-MP2 Calculations
13 Analysing the Wavefunction
13.1 One-electron Property Evaluation
13.2 Simplified Property Specification
13.3 Localised Orbitals
13.4 Distributed Multipole Analysis
13.5 Graphical Analysis
13.6 Population Analysis
13.7 Morokuma Energy Decomposition Analysis
14 Restarting Integral and SCF Computations
15 Geometry Optimisation
15.1 Internal Coordinate Optimisation
15.2 Determining the Initial Hessian
15.3 Cartesian Coordinate Optimisation
15.4 Mixed Z-matrix and Cartesian Optimisation
15.5 Energy-only Geometry Optimisation
15.6 Post Hartree-Fock Geometry Optimisation
16 Transition State Optimisation
16.1 DFT Transition State Optimisation
16.2 CASSCF Transition State Optimisation
16.3 MCSCF Transition State Optimisation
16.4 MP2 Transition State Optimisation
17 Force Constant Calculations
17.1 Numerical Force Constants
17.2 Analytic Force Constants
18 Polarisability Calculations
19 Hyperpolarisability Calculations
20 Magnetisability Calculations
21 Infra-red Intensity Calculations
22 Calculation of Raman Intensities
23 Direct-CI Calculations
23.1 Direct-CI - Single-reference CISD Calculations
23.2 Direct-CI - Default CISD Calculations
23.3 Direct-CI - Freezing and Discarding Orbitals
23.4 Direct-CI - Multi-reference CI Calculations
23.5 Direct-CI - Multi-reference MP2 and MP3 Calculations
23.6 Direct-CI - Restarting Calculations
23.7 Direct-CI - Property Calculations
24 Table-CI Calculations
24.1 Table-CI and Molecular Symmetry
24.2 Conventional Table-CI Calculations
24.3 Conventional Table-CI - Single-reference CISD Calculations
24.4 Conventional Table-CI - Freezing and Discarding Orbitals
24.5 Conventional Table-CI - Multi-reference CI Calculations
24.6 Conventional Table-CI - Default Sub-module Attributes
24.7 Conventional Table-CI - Restarting Calculations
24.8 Semi-direct Table-CI Calculations
24.9 Semi-direct Table-CI - Multi-reference CI Calculations
24.10 Semi-direct Table-CI - Default MRDCI Calculations
24.11 Semi-direct Table-CI - Freezing and Discarding Orbitals
24.12 Semi-direct Table-CI - Default Sub-module Attributes
24.13 Semi-direct Table-CI - Restarting Calculations
25 Full-CI Calculations
26 Coupled-Cluster Calculations
27 CI Geometry Optimisation
27.1 Direct-CI Geometry Optimisation
27.2 Table-CI Geometry Optimisation
27.3 CCSD Geometry Optimisation
28 Green's Function Calculations I. The OVGF Method
29 Green's Function Calculations II. The TDA Method
30 Linear Response Calculations I. The RPA Method
30.1 Direct RPA calculations
31 Linear Response Calculations II. The MCLR Method
32 ZORA relativistic effects
33 Multiple RUNTYPE Calculations
33.1 Geometry Optimisation and Direct-CI Calculation
33.2 SCF Calculation and Property Evaluation
33.3 Initial Hessian and Transition State Location
33.4 Geometry Optimisation and Raman Intensities
33.5 MCSCF Force Constant Calculation
Bibliography