This section specifies the atomic basis used in the properties section
or as an initial guess.
There have to be number of species different entries in this section.
The order of the basis sets has to correspond with the order of the
atom types in the section &ATOMS ...&END.
With the keyword SKIP the species is skiped and the
default minimal Slater function basis is used.
Basis sets are either specified as Slater functions or given
on an additional input file.
The respective input formats are given below.
SLATER nshell [OCCUPATION]
n1 l1 exp1
.. .. ....
nx lx expx
[f1 f2 ... ]
PSEUDO AO nshell [OCCUPATION]
l1 l2 .. lx !a function with l=-1 is skipped
[f1 f2 ... ]
*filename nshell FORMAT=f [OCCUPATION]
l1 l2 .. lx
[f1 f2 ... ]
*filename nshell GAUSSIAN [OCCUPATION]
l1 l2 .. lx
[f1 f2 ... ]
SKIP
The * for the numerical basis has to be in the first column. The
default format is 1, other possible formats are 2 and 3. The numbers
correspond to the format numbers in the old pseudopotential definitions
for the atomic wavefunctions.
The format PSEUDO AO refers to the &WAVEFUNCTION section
on the correspondin pseudopotential file. With a L-value of -1
a specific function can be skipped.
The format GAUSSIAN allows to use any linear combination of
Gaussian functions. The format of the file is as follows
Comment line
Lmax
(for each l value)
Comment line
# of functions; # of exponents
exp1 exp2 ... expn
c11 c21 cn1
c12 c22 cn2
... ... ...
c1m c2m cnm