NWChem error while using geometry:actlist: you are using HF or an untested DF


Just Got Here
hi there, i am running a nwchem calculation, does not matter if 6.3 or 6.5 because the error is caused in xc_vdw_util.F or nwxc_vdw_util.F.
my input file works correctly:
...
DFT
 DIRECT
 XC xpbe96 cpbe96
 DISP vdw 2
 GRID nodisk
END
DRIVER
 MAXITER 500
END
TASK DFT optimize

but if i add
set geometry:actlist m:n

the functional is not deteced correctly anymore. moreover, with b3lyp everything works fine.
it seems that xccomb(58) will not return true.


Forum >> NWChem's corner >> Running NWChem