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Online Manual :: User's guide

The user guide of the deMon2k code

The pdf file of the installation guide of the current public release version 5.0 is available here.

Next: Preface   Contents

• Preface
• Contents
• List of Tables
• List of Figures
• Getting Acquainted
  • The Game of the Name
  • How to Avoid Reading this Manual
  • How to Read this Manual
  • How to Use deMon2k
  
  
• Getting Started
  • Before Installing deMon2k
    • FORTRAN90 Compiler
    • Bourne Again Shell
    • MPI
  • How to Install deMon2k
  • How to Compile or Re-compile deMon2k
  • How to Change the Compiler
  • The Database File
    • F90 Variable
    • FFLAGS Variable
    • LFLAGS Variable
    • LIBS Variable
    • MPIBIT Variable
    • EXCLUDE Variable
    • Source File Name Variables
  • How to Run deMon2k
    • Running deMon2k Directly
    • Running the deMon Script
  
  
• Carrying On
  • Parameters
  • Files
  • Input Syntax
  • Job Restart
  
  
• Keywords
  • Molecular Geometry Input
    • Keyword GEOMETRY
    • Keywords REACTANT and PRODUCT
    • Keyword CONSTANTS
    • Keyword CONSTRAINTS
    • Keyword VARIABLES
    • Keyword SYMMETRY
    • Keyword ALIGNMENT
    • Keyword PATTERN
  • Methodology Selection
    • Keyword VXCTYPE
    • Keyword DISPERSION
    • Keyword FORCEFIELD
    • Keyword QM/MM
    • Keyword EFIELD
    • Keyword EMBED
  • Atom Specific Input
    • Keyword BASIS
    • Keyword AUGMENT
    • Keyword AUXIS
    • Keyword ECPS
    • Keyword MCPS
    • Keyword GRID
    • Keyword FREEZE
  • Electronic State Control
    • Keyword MULTIPLICITY
    • Keyword CHARGE
    • Keyword MOEXCHANGE
    • Keyword MOMODIFY
    • Keyword FIXMOS
    • Keyword SMEAR
    • Keyword CONFIGURE
  • SCF Control and Stabilization
    • Keyword SCFTYPE
    • Keyword ORBITALS
    • Keyword PHASE
    • Keyword ERIS
    • Keyword GUESS
    • Keyword MIXING
    • Keyword SHIFT
    • Keyword DIIS
  • Optimization, Interpolation, and Transition State Search
    • Keyword OPTIMIZATION
    • Keyword SADDLE
    • Keyword SCAN
    • Keyword IRC
    • Keyword HESSIAN
    • Keyword UPDATE
    • Keyword STEPTYPE
  • Born-Oppenheimer Molecular Dynamics
    • Keyword DYNAMICS
    • Keyword TRAJECTORY
    • Keyword SIMULATION
    • Keyword LPCONSERVE
    • Keyword VELOCITIES
    • Keyword BATH
    • Keyword RDF
  • Molecular Property Control
    • Keyword FREQUENCY
    • Keyword THERMO
    • Keyword DIPOLE
    • Keyword POLARIZABILITY
    • Keyword EXCITATION
    • Keyword NONCOLLINEAR
    • Keyword XRAY
    • Keyword NMR
    • Keyword MAGNETIZABILITY
    • Keyword NQR
    • Keyword FUKUI
  • Electronic Structure Analysis
    • Keyword POPULATION
    • Keyword DOS
    • Keyword SIGPI
    • Keyword LOCALIZATION
  • Visualization and Topological Analysis
    • Keyword VISUALIZATION
    • Keyword TOPOLOGY
    • Keyword PLOT
    • Keyword CPSEARCH
    • Keyword ISOSURFACE
    • Keyword GEOSURFACE
    • Keyword BOX
    • Keyword POINTS
  • Performance and Accuracy Settings
    • Keyword PARALLEL
    • Keyword MATDIA
    • Keyword MATINV
    • Keyword DAVIDSON
    • Keyword WEIGHTING
    • Keyword QUADRATURE
    • Keyword CFPINTEGRATION
  • Miscellaneous Keywords
    • Keyword TITLE
    • Keyword PRINT
  
  
• Automatic Generation of Auxiliary Functions
• Test Set for deMon2k Installation
• MHM Program for deMon2k Trajectory Files
• Bibliography
• About this document ...