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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.



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