| 10:15:24 AM PST - Fri, Mar 7th 2014 |
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I am trying to run an
oniom calculations with MCSCF as a high theory (model) and DFT (B3LYP) as a low
theory(real). DFT it seems to work perfectly, while MCSCF is not running. This is strange
taking into account that absolutely the same MCSCF options and the same keywords in
separate calculations are running perfectly, while in onion not.
The copy of the error is here:
ONIOM HIGH+MODEL
----------------
task_gradient: unknown theory 0
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:
1:1:task_gradient: unknown theory:: -1
(rank:1 hostname:compute-0-16.local pid:2517):ARMCI DASSERT fail.
../../ga-5-2/armci/src/common/armci.c:ARMCI_Error():208 cond:0
task_gradient: unknown theory 0
Below is my file:
title "baseon_initial"
start baseon_initial
charge -1
geometry units angstroms noautoz
N -0.95397587 2.95740479 2.14169265
Co -1.03175053 3.95352527 0.28303474
N -0.38447491 3.65785155 -1.66657841
N -2.21192196 2.39508772 -0.36274893
.....
.....
H 1.45933418 -2.66194209 2.68695155
end
basis high
C library "6-31G"
H library "6-31G"
Co library "6-31G**"
N library "6-31G"
end
basis low
C library "6-31G**"
H library "6-31G"
P library "6-31G**"
O library "6-31G**"
N library "6-31G**"
Co library "6-31G**"
end
MCSCF
multiplicity 2
ACTIVE 13
ACTELEC 13
maxiter 1999
END
dft
iterations 1999
mult 2
xc b3lyp
end
oniom
low dft basis low
high MCSCF basis high
model 60 charge 0 16 71 0.709 55 61 0.709 57 65 0.709 59 94 0.766
end
task oniom optimize
Best wishes,
Tudor
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