8.4 System variables

As mentioned above, most system variables cannot be written by the user. In some exceptions, it is possible to redefine them using the SET command:

SET,variable = expression [,] [unit]

This holds for the following variables:

CHARGE

Total charge of the molecule

NELEC

Number of electrons

SPIN

Spin quantum number, given as $2\cdot M\_S$ (integer)

SCFSPIN

Same as SPIN, but only for HF

MCSPIN

Same as SPIN, but only for MCSCF

CISPIN

Same as SPIN, but only for MRCI

STATE

State to be optimized

MCSTATE

Same as STATE but only for MCSCF

CISTATE

Same as STATE but only for MRCI

SYMMETRY

State symmetry

SCFSYM[METRY]

Same as SYMMETRY but only for HF

MCSYM[METRY]

Same as SYMMETRY but only for MCSCF

CISYM[METRY]

Same as SYMMETRY but only for MRCI

ZSYMEL

Symmetry elements

LQUANT

Lambda quantum number for linear molecules

OPTCONV

Geometry optimization convergence criterion

PROGRAM

Last program name

CPUSTEP

CPU-time of last program step

SYSSTEP

System-time of last program step

WALLSTEP

Elapsed-time of last program step

FOCKDONE

Indicates if closed-shell fock operator is available.

MAXBASIS

Max number of basis sets stored on dump files. If the maximum is reached, the last one is overwritten when a new one is made, and all information (including dump records etc) of the previous basis is lost. The default is the maximum possible number of basis sets (30), which cannot be exceeded.