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
>> [EMAIL PROTECTED]
>>
>
> --
> 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: [EMAIL PROTECTED]
>
>
Rick Muller
[EMAIL PROTECTED]
