ACCINT • ALLBANDS • ALWAYSNLPOT • ANGSTROM • BASISDEPEND • BASISFUNCTIONS • BOLTZMAN • CONTINUE • CONVERGENCE • COREDEPEND • COREFUNCTIONS • COREVALENCEDEPEND • CUTOFF • CYCLES • DEBUG • DEBUGWORKSPACEMANAGER • DEGENERATE • DFLF • DFRMAX • DFRMIN • DFRNUC • DFVALENC • DIRAC • DMADEL • DOTEST • EDEGEN • ESMEAR • EXECUTE • FILELENGTH • FITDEPEND • FITFUNCTIONS • FRG • GRADBAS • HYBRID • IPRNTE • INTEGERMEMBLOCK • KMESH • LESSDEGENERATESMOOTHING • LINEARKSPACE • LNOSPN • LOGICALMEMBLOCK • LOWDIN • MIX • NLXCPOT • NOCOREDISP • NODEGENERACY • NONORTHOGONALSCFBASIS • NSPINSTARTAT • NSPINREFAT • OLDKPOINTS • ORBPLOT • ORBLABELS • PFDIRECTORY • PIRPT3 • PREPAREFRAGMENT • REALMEMBLOCK • RESTARTDIRECTORY • RESTARTDOS • RESTARTSCF • RESTARTFILE • RESULTDIRECTORY • RESULTFILE • RHOCHOICE • RMADEL • SCFLINTHRESH • SCFRATE • SHARP • SPIN • SRZORA • STRINGMEMBLOCK • SUPPRESS • TAILCR • TEST • TEMPERATURE • TRAEPS • ZORA
Obsolete. Replaced by Accuracy.
Moved to blockkey Convergence.
Obsolete. Replaced by XC.
Obsolete. Replaced by Units.
Obsolete. Replaced by Dependency.
Moved to blockkey AtomType.
Obsolete. Use subkey Boltzmann of key Convergence.
Obsolete. Replaced by Allow.
Changed. Now a block key. Functionality replaced by key Criterion within this block key.
Obsolete. Replaced by Dependency.
Moved to blockkey AtomType. Currently disabled.
Obsolete. Replaced by Dependency.
Moved to blockkey Screening.
Obsolete. Use subkey Iterations of key SCF.
Changed. Now takes as argument a debug key option. Not intended for normal calculations.
Obsolete. Turn on the debug mode for the workspace manager by specifying Debug WorkspaceManager. Note extra space!
Moved to blockkey Convergence.
Obsolete. Value can only be set inside the Dirac subkey of AtomType (NumericalFit).
Obsolete. Value can only be set inside the Dirac subkey of AtomType (Rmax).
Obsolete. Value can only be set inside the Dirac subkey of AtomType (Rmin).
Obsolete. The DIRAC subprogram takes this as the size for the nucleus. Default 0. Note that only one value can be set, which will apply to all atoms. Therefore, this key is not very useful in its current implementation, unless one uses only one type of atom in the calculation. Value can only be set inside the DIRAC subkey of AtomType (Rnuc).
Obsolete. Value can only be set inside the Dirac subkey of AtomType (Valence).
Moved to blockkey AtomType.
Moved to blockkey Screening.
Obsolete.
Obsolete. Use subkey Degenerate of key Convergence.
ESMEAR, ISMEAR, NLEVEL, NSMEAR
Obsolete. Smearing is disabled.
Obsolete. Replaced by StopAfter.
Obsolete. Replaced by FileLimit.
Obsolete. Replaced by Dependency.
Moved to blockkey AtomType.
Obsolete. Replaced by Fragments.
Obsolete. Use subkey Gradients of key Basis.
Moved to blockkey Kspace.
IPRNTE, IPRNTI, IPRNTP, IPRNTS, IPRNTR
Obsolete. Use Print keys.
Moved to block key WorkspaceManager.
Moved to blockkey Kspace.
Obsolete. Use subkey LessDegenerate of key Convergence.
Moved to blockkey Kspace.
Obsolete. Use Debug LnoSpn.
Moved to block key WorkspaceManager.
Moved to block key Basis.
Obsolete. Use subkey Mixing of key SCF.
Obsolete. This key existed in release 1999.x and before, but has been disabled. Its functionality is replaced by the (new version of the) block type key XC.
Obsolete. Use subkey NoCoreDispersion of key Basis.
Obsolete. Use subkey NoDegenerate of key Convergence.
Is currently set by default. Its presence on input is ignored.
Obsolete. Replaced by Unrestricted.
Obsolete. Replaced by Unrestricted.
Obsolete. Use subkey NonSymSampling in (block) key Kspace.
Obsolete. Replaced by OrbitalPlot. Currently disabled.
Obsolete. Replaced by OrbitalLabels.
Obsolete. Always use the current executing directory ('.').
Moved to block key Integration.
Moved to Basis blockkey.
Moved to block key WorkspaceManager.
Obsolete key. Restart directory is always current directory. File names are w.r.t. current directory or given by an absolute path name.
Obsolete key. Replaced by Restart.
Obsolete key. Replaced by Restart. Currently disabled.
Obsolete key. Replaced by Restart.
Obsolete key. Directory for result file (RUNKF) is always current directory.
Obsolete key. Result file is always RUNKF.
(Used with SKIP). Obsolete. Use subkey Eigenstates of key SCF.
Moved to block key Screening.
Obsolete. Linear approximation during SCF removed.
Obsolete. Use subkey Rate of key SCF.
Obsolete. Use subkey NoDegenerate of key Convergence.
Obsolete. Replaced by Unrestricted.
Obsolete. Replaced by Relativistic.
Moved to block key WorkspaceManager.
Moved to the Kspace block.
Obsolete. Replaced by Tails.
Obsolete.
Moved to block key Convergence.
Obsolete. Use subkey TransEps of key Basis.
Obsolete. Replaced by Relativistic.
