[molpro-user] NBO Failure in Molpro2008.1 (bug?)

[Hans-Joachim Werner]

We have tested your input and it works just fine on our machines. Are  
you sure
you are using molpro 2008.1? NBO was not available in earlier versions.
Best regards
Joachim Werner

-- 
Prof. Hans-Joachim Werner
Institute for Theoretical Chemistry
University of Stuttgart
Pfaffenwaldring 55
D-70569 Stuttgart, Germany
Tel.: (0049) 711 / 685 64400
Fax.: (0049) 711 / 685 64442
e-mail: werner at theochem.uni-stuttgart.de




Am 13.10.2008 um 07:55 schrieb S4C6Ar Chung:

> Dear Molpro staff,
>
>   I failed to run new NBO calculations by using 2008.1, even though  
> I tried the test job (benz_nlmo.test).
>
> ***,
>  memory,200,m
>  basis=6-31G*
>
>  geomtyp=xyz
>  geometry={
>  2
>  H2
>   H                  1.68044603    1.78649791   -0.03753249
>   H                  1.08044603    1.78649791   -0.03753249
>  }
>
>  HF;
> nbo,level=1;
>
>  Variables initialized (517), CPU time= 0.01 sec
>  Commands  initialized (293), CPU time= 0.01 sec, 436 directives.
>  Default parameters read. Elapsed time= 0.61 sec
>  Checking input...
>
>  Unknown command or directive NBO
>
>     1 input errors found
>
>  ? Error
>  ? Input errors!
>  ? The problem occurs in check_input
>
> ****************************************************
> The end of my output for the molpro test job:
>  Unknown command or directive NBO
>
>  Unknown directive NBO for command DF-HF-SCF
>
>  Error on DF-LMP2 directive
>
>  Unknown parameter NPASEL for set THRESH:CCSD:CFIT:LOCAL
>  ? Error
>  ? Input error
>  ? The problem occurs in scan_inp
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
> Best Wishes,
>
> Oscar
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