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]
