CCL Home Page
Up Directory CCL README.html
----------
The files in this directory were downloaded from
anonymous ftp: tchibm3.chemie.uni-karlsruhe.de from /pub/basis
Jan Labanowski
jkl@ccl.net
----------


The files in this directory contain basis sets described in

    Schaefer,Horn,Ahlrichs: J. Chem. Phys. 97 (1992) 2571

Furthermore polarisation functions were included. Polarized basis sets are
defined according to the following syntax:

$basis
*
c DZP
*
-> c DZ
-> c P
*
.
.
.
$end

This means that for the DZP basis in this example the DZ basis is used,
augmented with a polarization function, which is defined separately as 'c P'
in the same file. This kind of input is readable with the newest version
of TURBOMOLE only. For older versions the subsets have to be merged to
e.g. DZP containing all functions explicitely.

NOTE: There has been an error in the the TZ basis for ar (file /pub/basis/ar)
      which is corrected now. If you have got the SV/DZ/TZ basis sets before
      May 1993 please download the updated version.

A recently developed series of basis sets of TZV (triple zeta valence) quality
can be found in the subdirectory TZV.

---------------------------------------
In the subdirectory K2Cl an optimized basis set for K2Cl can be found. This
basis set is described and used in

     C.Ochsenfeld and R.Ahlrichs: Ber.Bunsenges.Phys.Chem. 98, 34 (1994)

---------------------------------------


back to up page
Modified: Thu Sep 10 15:17:31 1998 GMT
Page accessed 5220 times since Mon Jun 7 22:42:31 1999 GMT