[molpro-user] How to restart CCSD(T) jobs?

[Keith McLaughlin]

I will give this a try. I've been trying to figure this out for some time.

--
Keith McLaughlin, M.S.
University of South Florida
Dept. of Physics/Chemistry
home.3mcs.info


On Tue, Apr 17, 2012 at 3:00 AM, S.Manogaran <sm at iitk.ac.in> wrote:

>
> I am new to molpro. So this is only a suggestion. I think this one works
> correctly.
> First job, gets killed when cpu limit is reached.  The final
> parameters are in the file h2o.act which is read in the
> next job. I am not sure whether the int file is needed.
>
> ***,h2o
> memory,400,m
> file,1,h2o.int,new
> file,2,h2o.wfu,new
> file,3,h2o.aux,new
> r=0.95782,theta=104.485          !set geometry parameters
> geometry={ang
>          O;              !z-matrix geometry input
>          H1,O,r;
>          H2,O,r,H1,theta}
> basis=cc-pcvtz                 !use VTZ basis
> hf;                       !closed-shell scf;
> {ccsd(t);core,0}
> {optg,saveact=h2o,savegrd=h2o,**append};
> put
> ---
> ***,h2o
> memory,400,m
> file,1,h2o.int
> file,2,h2o.wfu
> file,3,h2o.aux
> geometry={ang
>          O;              !z-matrix geometry input
>          H1,O,r;
>          H2,O,r,H1,theta}
> readvar,h2o,noindex;
> goto,optg;
> basis=cc-pcvtz                 !use VTZ basis
> hf;                       !closed-shell scf;
> {ccsd(t);core,0}
> {optg,saveact=h2o,savegrd=h2o,**append};
> put
> ---
> S.Manogaran
>
>
>
>
> On Fri, 13 Apr 2012, Vera Cathrine wrote:
>
>  Dear Everybody,
>>
>
> I am running some UCCSD(T) computations. Our cluster wall-time is not
> enough to terminate the jobs normally. So I like to run them in a way to be
> able follow my job by restart from  the last UCCSD iteration and saving the
> time. I have specified the file 1 and 2 as following:
>
>
> file,1,a.int,new
> file,2,a.wfn,new
>
> From the manual I understand that I have to remove the new to restart the
> job. But it seems that this is not enough for CCSD(T) jobs and they are
> running from the scratch. What are the other directives which I have to
> specify to be able to use RESTART directive for rerunning my jobs?
>
> Thanks in advance for your help.
>
> Best wishes,
> Vera
>
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