[molpro-user] Problem with ZnCl2

Muller, Richard rmuller at sandia.gov
Sun Nov 14 19:33:35 GMT 2004

I'm having a problem computing geometries of ZnCl2. I certainly could 
be doing something wrong, because although I've used molpro quite a 
bit, this is the first time I've used either the Hay/Wadt ECP, or the 
B3LYP DFT functionalities.

Here's the jist of the problem: both Jaguar and GAMESS/US give a linear 
geometry for ZnCl2, but molpro gives a bent geometry. To make sure I 
didn't do something dumb in the optimization, I attach here a geometry 
scan using a fixed Zn-Cl bond length (2.165 \AA) and angles from 90-180 
degrees. I compare (left to right) Jaguar using the LACVP basis/ECP, 
Gamess using the 6-31G** basis set, Gamess using the Hay/Wadt ECP, and 
Molpro using the LANL2DZ (which I think is essentially the same basis 
set/ECP as the Gamess Hay/Wadt). All programs use the B3LYP functional:

Ang   Jag/LACVP      GMS/6-31G**   GMS/HW   MP/LANL2DZ
90	-986.0182	-2699.2983	-95.4352	-95.1170
100	-986.0356	-2699.3169	-95.4529	-95.0963
110	-986.0478	-2699.3302	-95.4654	-95.0812
120	-986.0575	-2699.3405	-95.4748	-95.0706
130	-986.0650	-2699.3485	-95.4820	-95.0584
140	-986.0704	-2699.3544	-95.4874	-95.0548
150	-986.0746	-2699.3585	-95.4913	-95.0524
160	-986.0776	-2699.3609	-95.4939	-95.0509
170	-986.0791	-2699.3621	-95.4953	-89.0280
180	-986.0794	                   	-95.4958	
(this will probably only look good in a fixed-width font).

Am I doing something dumb here? Here's an example of the input file I'm 


  Cl1, Zn, 2.165
  Cl2, Zn, 2.165, Cl1 170

I'd like to augment these calculations with some CC calculations, but I 
wanted to figure out what I'm doing wrong first. Thanks in advance for 
any help anyone can answer.

Rick Muller
rmuller at sandia.gov

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