19.1 Structure of the input

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.
a)
The program is invoked by the command MULTI or MCSCF
b)
cards defining partitioning of orbitals spaces - OCC,FROZEN,CLOSED
c)
general options (most commands not otherwise specified here)
d)
a WF card defining a state symmetry
e)
options pertaining to that state symmetry - WEIGHT,STATE,LQUANT (must be given after WF)
f)
configuration specification for that state symmetry - SELECT,CON,RESTRICT
g)
definition of the primary configurations for that state symmetry - PSPACE
h)
further general options
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.

Some options can be specified on the MULTI command line:

MULTI,options

Selected options:

MAXIT
Max. number of iterations (default 10)
ENERGY
Convergence threshold for energy
GRADIENT
Convergence threshold for gradient
STEP
Convergence threshold for steplength
FAILSAFE
(logical) Use options for more robust convergence
FORCEINP
(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.
Many further options and thresholds, which can also be given on the command line, are described in section 19.8.5.

molpro@molpro.net 2018-09-23