Contents ADF User's Guide
Preface
1 GENERAL
.. 1.1 Introduction
.. 1.2 Technical remarks, Terminology
2 INPUT
.. 2.1 Introduction
.. 2.2 Main Options
.. 2.3 More Options
3 Recommendations, problems, Questions
.. 3.1 Recommendations
.. 3.2 Trouble Shooting
.. 3.3 Questions
4 FILES
.. 4.1 Parallel Execution
.. 4.2 Standard output
.. 4.3 Log file
.. 4.4 TAPE21
.. 4.5 TAPE13
5 RESULTS
.. 5.1 Properties
.. 5.2 Plots: Density, Potential, Orbitals
6 APPENDICES
.. 6.1 Database
.. 6.2 Elements of the Periodic Table
.. 6.3 Symmetry
7 References
Keywords
-- page with Keywords
A1FIT
ALLOW
ALLPOINTS
ATOMS [1]
ATOMS [2]
ATOMS [3]
BASIS
CDSPECTRUM
CHARGE
COLLINEAR
COMMENT
COMMTIMING
CONSTRAINT
COREPOTENTIALS
CREATE [1]
CREATE [2]
CREATE [3]
CREATE [4]
DEFINE
DEPENDENCY
DIPOLEMAT
DISK
EFIELD
ENERGYFRAG
EPRINT
EPSFIT
ESR
EXCITATIONS
EXTENDEDPOPAN
FILE
FITELSTAT
FRAGMENTS
FRAGOCCUPATIONS
FREQUENCIES
FULLFOCK
FULLSCF
GEOMETRY [1]
GEOMETRY [2]
GEOSTEP
GEOVAR [1]
GEOVAR [2]
HESSDIAG
HESSTEST
HFEXCHANGE
HYPERPOL
INLINE
INTEGERMEMBLOCK
INTEGRATION [1]
INTEGRATION [2]
IRC
IRCSTART
KEY
LINEARSCALING
LINEARTRANSIT
LOCORB
LOGICALMEMBLOCK
MAXMEMORYUSAGE
METAGGA
MODIFYSTARTPOTENTIAL
NONCOLLINEAR
NOPRINT
NOSAVE
OCCUPATIONS
OPTICALROTATION
PRINT
QTENS
RADIALCOREGRID
RAMAN
REALMEMBLOCK
RELATIVISTIC
REMOVEFRAGORBITALS
RESPONSE
RESTART
RESTRAINT
SAVE
SCF
SICOEP
SINGULARFIT
SKIP
SLATERDETERMINANTS
SMOOTH
SOLVATION
STOPAFTER
STRINGMEMBLOCK
SYMMETRY
TAILS
THERMO
TITLE
TRANSITIONSTATE
UNITS
UNRESTRICTED
VANDERWAALS
VECTORLENGTH
XC
Geometry Optimization
Bond angles of zero or 180 degrees
Sloppy modes
Step convergence
Copyright
Terms of Use
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