byou can specify basis sets for all atoms in your molecule. After entering
byou will be asked to specify the atoms to which you want to assign basis sets. You can do this in the usual ways (refer to Section 4.0.2), including
none. Then you will be asked to enter the nickname of the basis set to be assigned. There are two principal ways to do this:
DZ, the basis sets
o DZwill be read from the basis set library.
h DZ. This mode is advantageous if you want to assign basis sets to dummy centers (i.e. points without nuclear charge but with basis functions, e.g. for counterpoise calculations) or if you want to use the basis set nickname
none(which means no basis functions at this atom).
+' (switches to append mode) and `
-' (switches to non-append mode).
Once you have specified your basis set nickname, define will
look in the standard input file (normally control) for
this basis set. If it can not be found there, you can switch to
the standard basis set library (if you did not use a standard
input file, the standard library will be searched immediately).
If the basis set cannot be found there, you are asked either to
enter a new standard library (which will be standard only until
you leave this menu) or another input file, where the basis set
can be found. If you do not know the exact nickname of your basis
set, you may abbreviate it by `?', so you could enter
h DZ? to obtain basis sets like h DZ, h DZP,
h DZ special, etc. define will give you a list of
all basis sets whose nicknames match your search string and
allows you to choose among them. You may also use the command
list to obtain a list of all basis sets cataloged.
bbdoes essentially the same as
bbut does not search your default input file for basis sets. Instead it will look in the basis set library immediately.
blgives you a list of all basis sets assigned so far.
bpallows to switch between the proper 5d/7f-set and the Cartesian 6d/10f-set.
ecp, but restricted to the basis set library (the input file will not be used).
ecpigives you some general information about what type of pseudopotentials is supported. For more information we refer to  and references therein.
ecplgives you a list of all pseudopotentials assigned so far.
ecprmallows to remove a pseudopotential assignment from the list. This command is useful if you want to perform an all electron calculation after an ECP treatment.
cassigns a special nuclear charge to an atom. This is useful to define dummy centers for counterpoise calculations where you set the nuclear charge to zero.
datgives you a list of all data already specified.
none. On leaving this menu, the data groups $atoms and $basis will be written to the output file.