Directives to control the reading of input appear in the *READIN section.
READ (LUCMD,*) LCMMAX, CMSTR, CMEND
Use Rydberg basis functions (center of
mass functions ) as suggested by
Kaufman et al. [72]. LCMMAX
denoted
the maximum quantum number of the Rydberg functions, basis functions
for all quantum up to and including LCMMAX
will be generated
(s=0, p=1 etc.) CMSTR
and CMEND
are the half-integer
start- and ending quantum number for the Rydberg basis functions. The
basis functions will be placed at the position of a dummy center
indicated as X
in the MOLECULE.INP
file. The charge of
the ion-core is determined by the keyword .ZCMVAL
. If no center
named X
is present in the MOLECULE.INP
file, this input
will be ignored.
READ (LUCMD,*) MAXPRI
Set maximum number of primitives in any contraction. Read one more line containing number. Default is 22.
DALTON.BAS
. This file
will include also a dump of the basis set. This basis set takes
advantage of the formatted input of the program in
order to get as high numerical accuracy.
READ (LUCMD,*) IPREAD
Set print level for input processing. Read one more line containing
print level. Default is the IPRDEF
from the **INTEGRALS
input
module.
READ (LUCMD,*) SYMTHR
Read threshold for considering atoms to be related by symmetry. Used
in the automatic symmetry detection routines. Default is .
READ (LUCMD,*) LUMLCL
Set unit number for reading input. Default value is 9. Read one more line containing unit number. If the molecular input comes on the end of the current file, this is signaled by the keyword .MOLINP .
READ (LUCMD,*) ZCMVAL
Read the charge of the center of the Rydberg basis functions specified by the .CM FUN keyword. Default is a charge of one.