Hi all:

Has anybody done calculations of RESP charges (as used in AMBER)
utilizing the output of a ADF DFT calculation? I know that there is a script
around to use Gaussian outputs but I would like to avoid repeating of my
ADF jobs with Gaussian. Another question is then of course which basis
set should be used in ADF (with Gaussian 6-31G* is recommended). I
suppose that basis set IV (with frozen cores) works fine.

Another story: Has anybody used the electrostatic coupling model 2
(within the QM/MM method) successfully? I always get a segmentation
fault immediately (running RedHat7.0 on a PIII).

Any comments are greatly appreciated.

Regards, Christian

***************************

Dr. Christian Stadler
Departamento de Biocatálisis
Instituto de Catálisis (CSIC)
Campus Universidad Autónoma. Cantoblanco.
28049 Madrid. SPAIN.

Tel.: + 34 91 585 4813
c.stadler_at_icp.csic.es
Received on 2001-03-02 16:51:41