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
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