Multiple jobs in Molpro

[Kirk Peterson]

Tapas,

it's actually much more straightforward in Molpro - your input
just follows sequentially.  For example, if you want to do a
MP4 calculation followed by CCSD(T), CASSCF, and then MRCI you
can use the same integrals for all "jobs" and have something like:

basis=vdz
geom={H
      F  1  2.0}

hf
mp4
ccsd(t)
multi
ci

(where I've assumed the defaults will work ok everywhere)

Of course, you can also have complicated looping, if statements, etc.

even different molecules and basis sets can also follow one after
another.  For example you can do all the necessary calculations for
a counterpoise calculation in one input and only do the 2-electron
integrals once.

best regards,

Kirk


> Hi:
> In Gaussian we used --link-- to submit multiple inputs in
> one job.
> What is the command for doing so in MOLPRO?
> Tapas
> 
> ------------------------------------------------
> "We owe a lot to the Indians, who taught
>  us how to count, without which no worthwhile
> scientific discovery could have been made."
> - Albert Einstein -
> ------------------------------------------------
> Tapas Kar, Ph. D
> Department of Chemistry & Biochemistry
> Utah State University
> Logan, UT 84322-0300
> 
> Tel: 435-797-7230
> Fax: 435-797-3390
> Email: tapaskar at cc.usu.edu
>        tapas at risky3.chem.usu.edu
> 
> 
> 


-- 

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Kirk A. Peterson
Associate Professor              Affiliate Senior Research Scientist
Department of Chemistry     &    Theory, Modeling, and Simulation
2710 University Dr.              Environmental Molecular Sciences Laboratory
Washington State University      Pacific Northwest National Laboratory
Richland, WA 99352               P.O. Box 999, Mail Stop K8-91

Office: (509) 376-2023, (509) 372-7282
Fax:    (509) 376-0420
kirk.peterson at pnl.gov
http://www.tricity.wsu.edu/~kipeters/
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