ERROR WHEN ADDING print debug

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11:36:32 AM PDT - Fri, Aug 24th 2012

Roger,
Let's check what version of NWChem you are using.
What does the output say at the line that contains the text "nwchem branch" ?
Do you have access to the source code?
If you do, please send the output of the command

grep pbe $NWCHEM_TOP/src/nwdft/input_dft/xc_inp.F

Edo,

I am running the 5.1 version.

Here is the output to the grep line:

c cpbe96 => 2100
c xpbe96

    &           'cpbe96','xpbe96','gill96','xperdew91',

    ,     'becke98','pbe0','becke97gga1','hcth407','hcthp14',

    E     'op', 'bop', 'pbeop','rpbe','revpbe',

    +     'pbe', 'blyp', 'hartree'/

c cpbe96 Perdew-Burke-Ernzerhof functional for correlation

           write(LuOut,*)' cpbe96 is a nonlocal functional;',

c This is also done by default inside xc_pbe96.F
c xpbe96; Perdew-Burke-Ernzerhof functional for exchange

           write(LuOut,*)' xpbe96 "local" is equivalent to the',

c rpbe; Perdew-Burke-Ernzerhof + Norskov exchange

           write(LuOut,*)' rpbe "local" is equivalent to the',

c revpbe; Perdew-Burke-Ernzerhof + W Yang exchange

           write(LuOut,*)' rpbe "local" is equivalent to the',

c pbe
c xpbe96
c cpbe96
c Check nonlocal COR functionals: perdew86, perdew91, pbe96 to

           write(LuOut,*)' pbe96 is a nonlocal functional;',

Thanks

Roger