LMP2 geometry optimization?

H. -J. Werner werner at theochem.uni-stuttgart.de
Wed Oct 1 18:11:37 BST 2003

The input is wrong. Use either


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
> ...
>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.
>Rodolfo Briones Jerez
>Universidad de Chile
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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

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