[molpro-user] Problem with ZnCl2

[Muller, Richard]

Thanks to all who responded.

On Nov 15, 2004, at 2:27 AM, H. -J. Werner wrote:

> You get a wrong energy since the program converges to a wrong state.
> We will submit a patch soon which fixes this problem. For the time 
> being
> please add an occ directive:
>
> ks,b3lyp
> occ,5,2,4,2
>
> Then your input gives
>     ALPHA       E
>     180.0   -95.49198704
>     170.0   -95.49152144
>     160.0   -95.49005548
>     150.0   -95.48747855
>     140.0   -95.48355935
>     140.0   -95.48355935
>     120.0   -95.47088043
>     110.0   -95.46143537
>     100.0   -95.44893312
>
> Best regards
> Joachim werner
> ~
> On So, 14 Nov 2004, Muller, Richard wrote:
>
>> 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
>> using:
>>
>> ***,ZnCl2
>> basis=LANL2DZ
>>
>> geometry={,
>>  ANGSTROM
>>  Zn
>>  Cl1, Zn, 2.165
>>  Cl2, Zn, 2.165, Cl1 170
>> }
>> ks,b3lyp
>>
>> 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
>>
>
> -- 
> Prof. Hans-Joachim Werner
> Institute for Theoretical Chemistry
> University of Stuttgart
> Pfaffenwaldring 55
> D-70569 Stuttgart, Germany
> Tel.: (0049) 711 / 685 4400
> Fax.: (0049) 711 / 685 4442
> e-mail: werner at theochem.uni-stuttgart.de
>
>
Rick Muller
rmuller at sandia.gov