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

[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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