Dear NWChem Developpers and Users,
I'm in trouble when I use the x3lyp functional in ONIOM module. In particular, when I use the x3lyp functional I need to write this string in my input:
xc vwn_1_rpa 0.129 lyp 0.871 hfexch 0.218 slater 0.782 becke88 nonlocal 0.542 xperdew91 nonlocal 0.167
for this reasons, my input in the module is:
oniom
model 26 charge 0
low dft basis "small" input "dft\; xc vwn_1_rpa 0.129 lyp 0.871 hfexch 0.218 slater 0.782 becke88 nonlocal 0.542 xperdew91 nonlocal 0.167\; end"
high dft basis "large" input "dft\; xc vwn_1_rpa 0.129 lyp 0.871 hfexch 0.218 slater 0.782 becke88 nonlocal 0.542 xperdew91 nonlocal 0.167\; end"
end
but unfortunately in output I have the error:
NWChem Input Module
-------------------
------------------------------------------------------------------------
dft_input: unknown directive 0
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
2: 542 xperdew91 nonlocal 0.167
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at
http://nwchemgit.github.io/index.php/NWChem_Documentation
For further details see manual section:
0:0:dft_input: unknown directive:: 0
(rank:0 hostname:node030 pid:27084):ARMCI DASSERT fail. ../../ga-5-1/armci/src/common/armci.c:ARMCI_Error():208 cond:0
Last System Error Message from Task 0:: Inappropriate ioctl for device
application called MPI_Abort(comm=0x84000001, 0) - process 0
rank 0 in job 1 node030ib0_52484 caused collective abort of all ranks
exit status of rank 0: killed by signal 9
If I use slater functional there are no problem and the job works well. Can someone help me to resolve it?
I think is a problem related to the length of the functional, is there a method to write the x3lyp functional in a shorter way or to set it in some variable that I can recall inside the oniom module?
Thanks a lot
Ale
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