2.3 More Options
We continue with keys and other aspects of input that are less important in most applications. A few keys have been mentioned already before but allow additional or alternative usage to be discussed now.
Some keys may easily be misused yielding ridiculous results, possibly without any warning or relevant message to this effect from the program. This applies in particular, but not exclusively, to the sections Precision and Control of Program Flow
GeneralLink-in Input files
Title and Comment
Layout of input
Geometry
Orientation of Local Atomic Coordinates
Symmetry
Ghost Atoms & Non-standard Chemical Elements
Creation
Use as fragment
Basis Set Superposition Error (BSSE)
Hamiltonian
Spin-polarized start-up potential
Unrestricted fragments
Remove Fragment Orbitals
Core Potentials
Properties and Analysis
NMR Chemical Shifts
NMR spin-spin coupling constants
EPR parameters
Localized Molecular Orbitals
Bond order analysis
NBO analysis
Bader's analysis
Precision
Numerical integration
Symmetric density fit
Fit integrals
True density in XC potential
Atomic radial grid
Dependency (basis set, fit set)
Control of Program Flow
Limited execution
Direct SCF: I/O vs. recalculation of data
Skipping
Ignore checks
Parallel Communication Timings
Technical Settings
Memory usage
Vector length
Tails and old gradients
Linearscaling
All Points
Full SCF
Full Fock
Electrostatic interactions from Fit density
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