MOLPRO

28 SMILES 203
Atom type index is used to establish the correspondence between the basis functions and the
centers (atoms). All records having the same value of I will define the basis set for all the atoms
of the corresponding type.
Example:
For a calculation on the CO 2 molecule with the following geometry data:
Geometry={
3
C1, 0.000000000000E+00, 0.000000000000E+00, 0.000000000000E+00
O2, 0.000000000000E+00, 0.000000000000E+00,-0.117963799946E+01
O3, 0.000000000000E+00, 0.000000000000E+00, 0.117963799946E+01
}
Clementi and Roetti’s Single Zeta basis set could be supplied in an external file like:
1 1 0 5.67263 12
1 2 0 1.60833 12
1 2 1 1.56788 12
2 1 0 7.65781 12
2 2 0 2.24588 12
2 2 1 2.22662 12
The first three records define the basis set for atoms of the first type (carbon in this example),
and the following three, the basis set for atoms of the second type (oxygen).
NG is mandatory even in case of diatomics, though gaussian expansions will not be used, the
value of NG being irrelevant in this case.
28.3 Example
Example using internal basis set for H 2 O.
memory,20,m
if(.not.modul_slater) then
exit
end if
geomtyp=zmat
geometry={
o;h1,o,r;h2,o,r,h1,theta
}
r=0.96 ang
theta=102
intyp=’SLATER’
basis=VB1
hf
ccsd(t)
multi
mrci
http://www.molpro.net/info/current/examples/slater.com