I am trying to constrain charge on a system of two organic molecules using CDFT module. I am using LC-wPBE/6-31+G** with vdw 4 for dispersion correction and trying
task dft energy. I am getting the following error:
CDFT: Unable to improve the multipliers
and also
WARNING : Found 19 linear dependencies
I have tried different options:
direct
smear
odft
set quickguess t
set lindep:n_dep 0
When I used 'direct' and 'set quickguess t' together without the other options mentioned above, I got this error:
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -1711.1098949080 -5.66D+03 7.02D-03 1.07D+02 1202.6
NaN 1.07D+02
Kinetic energy = NaN
CDFT multipliers:
1 0.0000000000
2 0.0000000000
iter = 1
PeIGS error from ystebz 4 ...trying ysterf
Can anyone please suggest any other solution to tackle this problem?
Thanks in advance.