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3.4 Global directives

Certain directives can be given anywhere in the input, i.e. either inside or outside command blocks. If they are given inside of command blocks, the specified options are valid only locally for the current program. However, if they are given outside a command block, they act globally, and are used for all programs executed after the input has been encountered. Local options have preference over global options.

The following directives can be either local or global:

Wavefunction definition: OCC,CORE, CLOSED, FROZEN, WF
Thresholds and options: LOCAL, DFIT, DIRECT, EXPLICIT, THRESH, PRINT, GRID

If such options are given outside a command block, a context can be specifified

DIRECTIVE,data,CONTEXT=context,

e.g.,

OCC,3,1,1,CONTEXT=HF
OCC,4,1,2,CONTEXT=MCSCF

CONTEXT can be any valid command name (or any valid alias for this), but internally these are converted to one of the following: HF (Hartree-Fock and DFT), MC (MCSCF and CASSCF), CC (single reference correlation methods, as implemented in the CCSD program), CI (multireference correlation methods, as implemented in the MRCI program). The directive will then be applied to one of the four cases. Several contexts can be specified separated by colon, e.g.,

CONTEXT=HF:CCSD

If only a single context is given (no colon), shortcuts for the specifying the CONTEXT option are obtained by postfixing context to the command name, e.g.,

OCC_HF,3,1,1
OCC_MCSCF,4,1,2

If no context is given, the default is HF. The default occupations for single reference methods (e.g., MP2, CCSD) are the ones used in HF, the defaults for multireference methods (e.g. RS2, MRCI) correspond to those used in MCSCF.



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