- 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

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`.

manual quickstart instguide update basis

molpro@molpro.net 2018-03-24