Subject: CCL:BIG AB INITIO JOBS

From: [email-masked] (Juha Muilu)
Date: Tue, 20 Feb 96 12:43:48 +0200

Hi,

I have done some ab initio calculations on  ZnS clusters up to 

Zn240S240 (1200 basis functions & 6000 primitive functions). 

The calculations are made possible using translational 

properties of finite clusters. What comes to reliability I 

must say that the models are rather academic....

For more information: 

http://www.chem.joensuu.fi/people/juha_muilu/Research/zns_clusters.html
Also from Surf.Science during this year, I hope.

----
 Juha Muilu
 Department of Chemistry,University of Joensuu,P.O. Box 111
 80101 Joensuu,FINLAND/Email:[email-masked],Phone:358-73-1513312,
 Fax:358-73-1513390,http://www.chem.joensuu.fi/people/juha_muilu

---

From: Bryan Marten <[email-masked]>
Date: Tue, 20 Feb 1996 10:22:51 -0500

Zhang and Friesner recently reported Self Consistent Reaction Field (QM
solute surrounded by continuum dielectric solvent requiring several
converged HF wavefunctions) calculations at the HF/6-31G** level for
bacteriochlorophyll and bacteriopheophytin on an IBM RS/6000 workstation
using the electronic structure program PSGVB in JPC 99 16479 1995.
Those were in the 880-890 basis function range on molecules with C1 (no)
symmetry and are believed to be the largest SCRF ab inito calculations
to date.  The authors use the SCRF calculations to compute redox
potentials in DMF, compare to experiment, and report qualitative
agreement for relative redox energies.
-- 
				Dr. Bryan Marten
				Ciba Pharmaceuticals
				[email-masked]