LMP2 geometry optimization?

[H. -J. Werner]

The input is wrong. Use either
mp2,local=3,...

or

mp2;
local,local=3,...
Joachim Werner

On Die, 30 Sep 2003, Rodolfo Briones Jerez wrote:

>Hi Molpro Users:
>
>Trying to run a LMP2 optimization I have found some problems.
>Molpro_2002_06 (lastest binaries) in a dual athlon MP machine, 1Gb of
>total memory. 25Gb of scratch disk available.
>
>Single point LMP2 (MULTP) calculations run perfect.
>
>But, I want to run a partial geometry optimization using LMP2. 
>Certainly, I'm aware that Local MP2 cannot be used with MULTP
>aproximation. But it seems that LOCAL=3  card is ignored because the
>first optimization step proceeds like a MP2 canonical one. The problem is 
>the machine just have 1Gb of  memory and the output sends me a
>"insufficient memory available" using or not the "gdirect" card.
>
>Input file:
>
>***,Molpro input 
> file,2,St_LMP2_opt_FAVDZ.wf;
> punch,St_LMP2_opt_FAVDZ.pun;
> gdirect,page=1;
> geomtyp=xyz
> geometry={nosym;noorient;angstroms;
> 33
>MP2_NW_05_Mini_Site01 geometry
> ...
>}
>
>basis=VDZ,F=AVDZ
>hf;WF,132,1,0
>
>mp2;
>LOCAL=3,MERGEDOM=1;
>
>optg
>coord,3N
>ACTIVE,X1,Y1,Z1;
>
>ENEPART,3,2
>SAVE,4000.2
>
>
>I'm doing obiously wrong to perform a geometry optimization with LMP2? 
>Is there any way of doing this or avoid the memory problem?
>Does the source distribution of MOLPRO contain LCCSD methodologies?
>
>
>Thanks in advance.
>
>Regards
>
>Rodolfo Briones Jerez
>Universidad de Chile
>
>
>
>
>------------------------------------------------------------------
>Jumping through hoops to get E-mail on the road? 
>You've got two choices: Join the circus, or use Molly Mail.
>
>Molly Mail -- http://www.mollymail.com
>------------------------------------------------------------------
>Having trouble sending email from different locations ?
>Need a single outgoing mail server that will work from anywhere ?
>
>Set it to smtp.com and never have to change it again !
>
>http://www.smtp.com
>------------------------------------------------------------------
>
>

-- 
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