basis lib update

[Kirk Peterson]

Dear Liu,

just putting your library in does not make your basis set
recognized as a default basis, i.e.,

basis=mybasis

will not work. You have to either define
it in the file defbas in this same directory, or in your
input file specify your basis like the following:

basis={spd,C,mybasis;c}

best wishes,

Kirk


> Dear Molproers,
> I inserted some new basis sets into the basis lib
> and then type 'gmake' under lib subdirectory
> 
> gmake[1]: Entering directory `/home/export/lwj/molpro/molpro2000.5/utilities'
> gmake[1]: `libmol' is up to date.
> gmake[1]: Leaving directory `/home/export/lwj/molpro/molpro2000.5/utilities'
> Basis library indexed successfully
> 
> 
> but still the new basis could not be read in
> can anybody tell me how to proceed ?
> 
> all the best
> Wenjian
> 
> 
> 


-- 

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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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