Description of the commands

b

With b you can specify basis sets for all atoms in your molecule. After entering b you 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 4.0.4), including all and 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:

1)

If you are in the append mode, the nickname you entered will be appended to the atomic symbol of the element under consideration. This is especially useful if you want to assign basis sets to different atoms with one command. For example, if you want to assign basis sets to hydrogen and oxygen atoms and you enter only DZ, the basis sets h DZ and o DZ will be read from the basis set library.

2)

If you are in the non-append mode, no atomic symbol will be inserted in front of the nickname entered. Therefore you have to enter the full basis set nickname, e.g. 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).

You can switch between the two modes with `+' (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.

bb

bb does essentially the same as b but does not search your default input file for basis sets. Instead it will look in the basis set library immediately.

bl

bl gives you a list of all basis sets assigned so far.

bm

This command is used to modify basis sets which are already assigned. The corresponding submenu is self-explanatory, but we recommend to change directly the file basis.

bp

The TURBOMOLE programs normally work with basis sets of 5d-functions (which means they delete the s-component of the full 6d-set). bp allows to switch between the proper 5d/7f-set and the Cartesian 6d/10f-set.

ecp

This command allows you to specify effective core potentials for some atoms. The assignment works exactly like the specification of basis sets (see above).

ecpb

This one does the same as command ecp, but restricted to the basis set library (the input file will not be used).

ecpi

ecpi gives you some general information about what type of pseudopotentials is supported. For more information we refer to [20] and references therein.

ecpl

ecpl gives you a list of all pseudopotentials assigned so far.

ecprm

ecprm allows 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.

c

Command c assigns 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.

m

This command allows you to assign non-default atomic masses to an atom. Use this if you want to analyze isotopic shifts of calculated harmonic frequencies. The standard masses are those of the natural isotope mix.

dat

dat gives you a list of all data already specified.

*

This is again the usual command to leave a menu and write all data to file control (or any other output file). It is not possible to leave this menu unless basis sets have been specified for all atoms in your molecule. If you do not want to use a basis set for one or more atoms, use the basis set nickname none. On leaving this menu, the data groups $atoms and $basis will be written to the output file.

After you finished this menu, you will enter the third main menu of define which deals with start vectors and occupation numbers.