Contents BAND User's Guide
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
ALLOW
ANGSTROM
ATENSOR
ATOM_SCORE
ATOMS
ATOMS_BASISTYPE
ATOMS_FILE
ATOMTYPE
BASISDEFAULTS
BASISFUNCTIONS
BASISTYPE
BLCKAT
COMMENT
CONFINE
CONFINEMENT
CONSTRAINTS
CONVERGENCE
COORDINATES
CORE
CPVECTOR
CRITERION
CUTOFF
DEBUG
DEFINE
DEGENERATE
DELTA
DENSITYPLOT
DEPENDENCY
DIIS
DIRAC
DiracGGA
DIRIS
Dispersion
DMADEL
DOS
EFG
EIGENS
EIGENSTATES
EIGTHRESHOLD
ELECTRONICTEMPERATURE
EPS
FERMI
FILELIMIT
FIT
FITFUNCTIONS
FORMFACTORS
FRAGMENT
FREQUENCIES
GEOOPT
GGA
GRADIENTS
GRID
GridBasedAIM
GROSSPOPULATIONS
IGNORE
INTEGRATION
IOVECTOR
ITERATIONS
KGRPX
KLABELS
KSPACE
LATTICE
LDA
LDOS
MAXTRY
MetaGGA
MIXING
MULLIKENOVERLAPPOPULATIONS
NODIRECTIONALSCREENING
NUELSTAT
NVELSTAT
OCCUPATIONS
ORBITALLABELS
ORBITALPLOT
ORBPOP
ORTHOGONALFIT
OVERLAPPOPULATIONS
PMATRIX
POPTHRESHOLD
POTENTIALNOISE
PRINT [1]
PRINT [2]
RATE
RCELX
RELATIVISTIC
RESPONSE
RESTART
RMADEL
SCF
SCREENING
SelectedAtoms
STM
STOPAFTER
SYMMETRY [1]
SYMMETRY [2]
TAILS
TESTFUNCTIONS
TITLE
UNITS
UNRESTRICTED
VSPLIT
XC [1]
XC [2]
Index
-- page with Index
A-tensor
Analysis
Atom selection
Bader analysis
Charges
Constrained optimization
COOP
DOS
EELS
EFG
Electric field gradient
ESR
Exchange-correlation
Form factors
Frequencies
G-tensor
Geometry optimization
Gradients
Hirshfeld charges
Mulliken analysis
NQCC
OPWDOS
PDOS
Q-tensor
Relativistic effects
Restarts
Selected atoms
STM
TDDFT
Transition state search
Unrestricted calculation
VDD charges
XC
ZORA
2.8 Spectroscopic properties
Time-dependent DFT
Response key
Limitations
Time-dependent DFT for metals
Frequency dependent kernel
EELS
ESR
Electric Field Gradient (EFG)
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