ELF Keyword EXCHANGE is uninitialized in rem vector

Questions
#1

Hello,
I have a problem qchem/6.0.1-smp
How resolve?
Q-Chem fatal error occurred in module libgen/rem_utils.C, line 52:

Keyword EXCHANGE is uninitialized in rem vector

Please submit a crash report at Q-Chem Crash Reporter

$molecule
   0 1
   O    -4.5320698567   0.2524215916      0.0130780103
   H    -3.5641829319   0.2173288989     -0.0173259969
   H    -4.8109190521  -0.4489616171     -0.5945943692
$end

$rem
   JOBTYPE           opt
   METHOD            b3lyp
   BASIS             6-31g*
   PLOT_ELF          true
   MAKE_CUBE_FILES   true
$end

$plots
water
50 -7 7
50 -4 4
50 -4 4
0 1 0 0
0
$end
#2

Try EXCHANGE = B3LYP instead of METHOD = B3LYP. The former is an older notation for hybrid functionals, I’m surprised it’s showing up here.

#3

i changed

$molecule
   0 1
   O    -4.5320698567   0.2524215916      0.0130780103
   H    -3.5641829319   0.2173288989     -0.0173259969
   H    -4.8109190521  -0.4489616171     -0.5945943692
$end

$rem
   JOBTYPE           opt
   METHOD            b3lyp
   BASIS             6-31g*
   PLOT_ELF          true
   MAKE_CUBE_FILES   true
   geom_opt_driver optimize
$end

$plots
water
50 -7 7
50 -4 4
50 -4 4
0 1 0 0
0
$end

and worked geom_opt_driver optimize why?

#4

That’s the old geometry optimizer, which is no longer the default. Not sure why you are having these problems, if you can’t figure it out then please contact Q-Chem support.

#5

Thank you.
how can i visualize elf from qchem?

#6

You can open the CUBE file (elf_alpha.0.cube) that you generate with the above output in IQmol, which is very well integrated with Q-Chem, for visualization. For more information, please refer to the IQmol User Guide (http://iqmol.org/downloads/IQmolUserGuide.pdf).