All sub-commands known to MULTI may be abbreviated by four letters. The input
commands fall into several logical groups; within each group commands may appear in any
order, but the groups must come in correct order.
Stages d) through to h) may be repeated several times; this is the way in which you specify
an average energy of several states of different symmetry.
- The program is invoked by the command MULTI or MCSCF
- cards defining partitioning of orbitals spaces - OCC,FROZEN,CLOSED
- general options (most commands not otherwise specified here)
- a WF card defining a state symmetry
- options pertaining to that state symmetry - WEIGHT,STATE,LQUANT (must be given after WF)
- configuration specification for that state symmetry - SELECT,CON,RESTRICT
- definition of the primary configurations for that state symmetry - PSPACE
- further general options
Some options can be specified on the MULTI command line:
Many further options and thresholds, which can also be given on the command line,
are described in section 19.8.5.
- Max. number of iterations (default 10)
- Convergence threshold for energy
- Convergence threshold for gradient
- Convergence threshold for steplength
- (logical) Use options for more robust convergence
- (logical) If true, process all input in geometry optimizations and frequency calculations (Default is false).
By default, most input is ignored in these cases and taken from the initial calculation; also, the orbitals are taken from the previous geometry (OPTG or the reference point (FREQUENCIES). Disabling this behaviour by setting FORCEINP is normally not recommended. See also the FORCEINP directive for OPTG.