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Preface
Contents
The deMon2k Users' Guide
Installation and Reference Manual
http://www.deMon-software.com
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
GEOME
TRY
Keywords
REACT
ANT and
PRODU
CT
Keyword
CONST
ANTS
Keyword
CONST
RAINTS
Keyword
VARIA
BLES
Keyword
SYMME
TRY
Keyword
ALIGN
MENT
Keyword
PATTE
RN
Methodology Selection
Keyword
VXCTY
PE
Keyword
DISPE
RSION
Keyword
FORCE
FIELD
Keyword
QM/MM
Keyword
EFIEL
D
Keyword
EMBED
Atom Specific Input
Keyword
BASIS
Keyword
AUGME
NT
Keyword
AUXIS
Keyword
ECPS
Keyword
MCPS
Keyword
GRID
Keyword
FREEZE
Electronic State Control
Keyword
MULTI
PLICITY
Keyword
CHARG
E
Keyword
MOEXC
HANGE
Keyword
MOMOD
IFY
Keyword
FIXMO
S
Keyword
SMEAR
Keyword
CONFI
GURE
SCF Control and Stabilization
Keyword
SCFTY
PE
Keyword
ORBIT
ALS
Keyword
PHASE
Keyword
ERIS
Keyword
GUESS
Keyword
MIXIN
G
Keyword
SHIFT
Keyword
DIIS
Optimization, Interpolation, and Transition State Search
Keyword
OPTIM
IZATION
Keyword
SADDL
E
Keyword
SCAN
Keyword
IRC
Keyword
HESSI
AN
Keyword
UPDAT
E
Keyword
STEPT
YPE
Born-Oppenheimer Molecular Dynamics
Keyword
DYNAM
ICS
Keyword
TRAJE
CTORY
Keyword
SIMUL
ATION
Keyword
LPCON
SERVE
Keyword
VELOC
ITIES
Keyword
BATH
Keyword
RDF
Molecular Property Control
Keyword
FREQU
ENCY
Keyword
THERM
O
Keyword
DIPOL
E
Keyword
POLAR
IZABILITY
Keyword
EXCIT
ATION
Keyword
NONCO
LLINEAR
Keyword
XRAY
Keyword
NMR
Keyword
MAGNE
TIZABILITY
Keyword
NQR
Keyword
FUKUI
Electronic Structure Analysis
Keyword
POPUL
ATION
Keyword
DOS
Keyword
SIGPI
Keyword
LOCAL
IZATION
Visualization and Topological Analysis
Keyword
VISUA
LIZATION
Keyword
TOPOL
OGY
Keyword
PLOT
Keyword
CPSEA
RCH
Keyword
ISOSU
RFACE
Keyword
GEOSU
RFACE
Keyword
BOX
Keyword
POINT
S
Performance and Accuracy Settings
Keyword
PARAL
LEL
Keyword
MATDI
A
Keyword
MATIN
V
Keyword
DAVID
SON
Keyword
WEIGH
TING
Keyword
QUADR
ATURE
Keyword
CFPIN
TEGRATION
Miscellaneous Keywords
Keyword
TITLE
Keyword
PRINT
Automatic Generation of Auxiliary Functions
Test Set for deMon2k Installation
MHM Program for deMon2k Trajectory Files
Bibliography
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