Contents BAND Manual
Table of Contents
Preface
1 General
.. 1.1 Introduction
2 Input
.. 2.1 Introduction
.. 2.2 Structure of the input
.. 2.3 Geometry
.. 2.4 Model Hamiltonian
.. 2.5 Precision and Performance
.. 2.6 Restarts
.. 2.7 Structure and Reactivity
.. 2.8 Spectroscopic properties
.. 2.9 Printed Output
.. 2.10 More Analysis
.. 2.11 Expert options*
3 Recommendations, Problems, Questions
.. 3.1 Recommendations
.. 3.2 Trouble Shooting
.. 3.3 Various issues
4 References
Keywords
Index
Keywords
-- page with Keywords
ACCURACY
AIMCriticalPoints
ALLOW
ANGSTROM
ATENSOR
ATOM_SCORE
ATOMS
ATOMS_BASISTYPE
ATOMS_FILE
ATOMTYPE
BASISDEFAULTS
BASISFUNCTIONS
BASISTYPE
BLCKAT
BZPATH
BZSTRUCT
COMMENT
CONFINE
CONFINEMENT
CONSTRAINTS
CONVERGENCE
COORDINATES
CORE
CPVECTOR
CRITERION
CUTOFF
DEBUG
DEFINE
DEGENERATE
DELTA
DENSITYPLOT
DEPENDENCY
DidervCompat
DIIS
DIRAC
DiracGGA
DirectBas
DirectFit
DIRIS
Dispersion
DMADEL
DOS
EFG
EField
EIGENS
EIGENSTATES
EIGTHRESHOLD
ELECTRONICTEMPERATURE
EPS
ESR
ExactGradRho
FERMI
FILELIMIT
FIT
FITFUNCTIONS
FITMETHOD
FITTYPE
FlioSinglePrecision
FORMFACTORS
FRAGMENT
FREQUENCIES
GEOOPT
GGA
GRADIENTS
GRID
GridBasedAIM
GROSSPOPULATIONS
HUBBARDU
IGNORE
InitialDensity
INTEGRATION
IOVECTOR
ITERATIONS
KGRPX
KinViaGrad
KLABELS
KSPACE
LATTICE
LDA
LDOS
MAXTRY
MetaGGA
MIXING
MULLIKENOVERLAPPOPULATIONS
NMR
NODIRECTIONALSCREENING
NUELSTAT
NVELSTAT
OCCUPATIONS
ORBITALLABELS
ORBITALPLOT
ORBPOP
ORTHOGONALFIT
OVERLAPPOPULATIONS
PhononConfig
PMATRIX
POPTHRESHOLD
POTENTIALNOISE
PRINT [1]
PRINT [2]
PROGRAMMER
RadialDefaults
RATE
RCELX
RELATIVISTIC
RESPONSE
RESTART
RMADEL
SCF
SCREENING
SelectedAtoms
SOLVATION
SpinFlip
StartWithMaxSpin
STM
STOPAFTER
SYMMETRY [1]
SYMMETRY [2]
TAILS
TESTFUNCTIONS
TITLE
UNITS
UNRESTRICTED
UseSharedMemory
VSPLIT
XC [1]
XC [2]
Index
-- page with Index
A-tensor
Analysis
Anti ferro magnetism
Atom selection
Bader analysis
Band gap
Band structure interpolation
Band structure
Broken symmetry
Charges
Constrained optimization
COOP
COSMO
Direct method
DOS
EELS
EFG
Electric field gradient
Electric field
ELF
ESR
Exchange-correlation
Ferro magnetism
Fit method
Form factors
Free energy
Frequencies
G-tensor
Geometry optimization
GGA+U
Gradients
Hirshfeld charges
Lattice gradients
LDOS
Mulliken analysis
NMR
NQCC
Nuclear Magnetic Resonance
OPWDOS
PDOS
Phonons
Q-tensor
QTAIM
Radial grid
Relativistic effects
Restarts
Selected atoms
Solvent effects
Specific heat
STM
TDDFT
Thermodynamics
Transition state search
Unrestricted calculation
VDD charges
XC
ZORA
3.1 Recommendations
Performance for large unit cells
tails
reciprocal space
Madelung summations: especially in bulk systems
reduced basis set
Frozen core for
5d
elements
Memory usage
Copyright
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