MOLPRO

8 VARIABLES 48
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
NELEC
SPIN
SCFSPIN
MCSPIN
CISPIN
STATE
MCSTATE
CISTATE
SYMMETRY
SCFSYM[METRY]
MCSYM[METRY]
CISYM[METRY]
ZSYMEL
LQUANT
OPTCONV
PROGRAM
CPUSTEP
SYSSTEP
WALLSTEP
FOCKDONE
MAXBASIS
Total charge of the molecule
Number of electrons
Spin quantum number, given as 2 · M S (integer)
Same as SPIN, but only for HF
Same as SPIN, but only for MCSCF
Same as SPIN, but only for MRCI
State to be optimized
Same as STATE but only for MCSCF
Same as STATE but only for MRCI
State symmetry
Same as SYMMETRY but only for HF
Same as SYMMETRY but only for MCSCF
Same as SYMMETRY but only for MRCI
Symmetry elements
Lambda quantum number for linear molecules
Geometry optimization convergence criterion
Last program name
CPU-time of last program step
System-time of last program step
Elapsed-time of last program step
Indicates if closed-shell fock operator is available.
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.
8.5 Macro definitions using string variables
String variables for which the stored string has the form of an algebraic expression are evaluated
to a number if they are preceded by two dollars ($$). Example:
string=’a+b’
a=3
b=4
text,This is string $string which evaluates to $$string