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

[S.Manogaran]

A normal termination is possible in the first job with maxit=2 in optg.
S.Manogaran

On Tue, 17 Apr 2012, Keith McLaughlin wrote:

> 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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>