Quote:Edoapra Aug 24th 9:48 amRoger,
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
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