2.2 Main Options
In the sections and chapters below all keys are discussed in
detail. The keywords are typed in small capitals,
subkeys in italic
small capitals.
Schematic examples illustrate how the keys are used, and which keys are block
keys or general keys.
Structures like 'key=value' should be read as: type 'key='
as such, followed by a suitable value.
Different allowed / eligible values are separated by a bar
(|).
Brackets {} around an item, argument, or value
indicate that it is optional.
We proceed with a discussion of the most important keys:
keys to set the precision of the calculation, keys to regulate the model
Hamiltonian (in particular the Density Functional) and keys to specify and
control the run type.
Parallel Execution
Run Types
Runtype control and strategy parameters
Atomic Coordinates
Mixed Cartesian and Z-matrix coordinates
Geometry Optimization
Transition State
Linear Transit
Intrinsic Reaction Coordinate
IRC start direction
Forward / Backward IRC paths
Optimization: Special Features
geovar: constrained optimization, Linear (synchronious) Transit parameters
Constrained optimizations: coordinate types
Constrained optimizations: linear combinations of internal coordinates
Restrained optimizations
Symmetry versus constraints
Z-matrix and symmetry
Symmetry in a Linear Transit
Summary of geovar, optim, and atoms
Initial Hessian
Hessian values for selected coordinates
Frequencies
Accuracy
Cartesian versus Z-matrix displacements
Frequencies and GEOVAR keyword
Smoothing of Gradients
Fragments
Fragment files
QM/MM
Density Functional
Exchange Correlation Functionals
Defaults and special cases
Meta-GGA and hybrid energy functionals
Self-Interaction Correction
General remarks
Relativistic effects
Pauli
ZORA
Spin-Orbit coupling
Relativistic core potentials
Solvent effects: COSMO
Electric Field: Homogeneous and Point Charges
Orientation of the fields
Symmetry
Bonding energy
Polarizability and hyperpolarizability
Time-dependent DFT: Excitation Energies, (Hyper) Polarizabilities
General remarks on the use of the TDDFT Response and Excitation functionality
Excitation Input
Applications of the Excitation feature in ADF
Input description for the Response functionality
Analysis options for TDDFT implementation (excitation energies and polarizabilities)
ESR
Electronic Configuration
Spin: restricted vs. unrestricted
Unrestricted and Spin-Orbit Coupling
Net Charge and Spin polarization
Orbital occupations: electronic configuration, excited states
CHARGE vs. OCCUPATIONS
Create mode
Frozen core vs. pseudopotentials
Multiplet States
Precision and Self-Consistency
Numerical Integration
Frequencies
Self-adapting precision during optimizations
More integration options
SCF
Interpretation of Input
Units of length and angle
Expressions
Constants and functions
Strings
Where does parsing apply?
Constants vs. geometric parameters
Restarts
Check-point file
General remarks
The restart key
Structure of the restart file
Data on the restart file
SCF data
Coordinates
Hessian
Transition State
Linear Transit
IRC
Frequencies
Printed Output
Print / NoPrint
Debug
Eprint
Eprint subkeys vs. Print switches
Fit
Frag
Freq
GeoStep
NumInt
OrbPop
OrbPopER
Repeat
SCF
SFO
TransitionField
Other Eprint subkeys
Orbital Energies
Mulliken Population Analysis
Population Analysis per MO
Mayer Bond orders
Reduction of output
ASCII Output Files with Atomic Coordinates
