I am trying to get MO vectors for a Cerium complex, however, I keep getting the error above. I have checked my multiplicities and I believe they're right, so I am not sure what's causing the error. Here is my input file
start ce3mo
title "Ce3+ MO Vectors"
geometry full-system noautosym
Ce -0.05100 -0.04600 -0.06200
O 0.59900 1.81300 -1.74200
O 2.49800 0.16300 -0.43100
O 0.59700 -1.66200 -1.92300
O 1.16500 -1.92700 1.18700
O -1.74500 -1.96700 0.18800
O -1.71300 1.87200 0.37500
O -1.74800 0.24900 -1.98700
O 1.11000 1.60300 1.56100
H 1.48000 2.17000 -1.52400
H 0.00500 2.58500 -1.72200
H -1.61400 -2.74400 -0.38500
H -1.83500 -2.31300 1.09500
H -2.24700 2.10100 -0.40800
H -1.27100 2.69900 0.63900
H 0.58800 1.84200 2.34900
H 1.38400 2.45300 1.16700
H 0.65400 -2.46900 1.81500
H 1.97900 -1.68100 1.66300
H 2.96900 0.44300 0.37600
H 3.03300 -0.56400 -0.79600
H -2.26000 -0.55100 -2.20400
H -1.31400 0.50500 -2.82200
H -0.12800 -1.93300 -2.51500
H 1.09300 -2.47500 -1.71900
O -1.12800 -0.23000 2.25900
H -0.60500 -0.51200 3.03100
H -1.64200 0.54500 2.54600
end
geometry ce-only noautosym
Ce -0.05100 -0.04600 -0.06200
end
geometry water-only noautosym
O 0.59900 1.81300 -1.74200
O 2.49800 0.16300 -0.43100
O 0.59700 -1.66200 -1.92300
O 1.16500 -1.92700 1.18700
O -1.74500 -1.96700 0.18800
O -1.71300 1.87200 0.37500
O -1.74800 0.24900 -1.98700
O 1.11000 1.60300 1.56100
H 1.48000 2.17000 -1.52400
H 0.00500 2.58500 -1.72200
H -1.61400 -2.74400 -0.38500
H -1.83500 -2.31300 1.09500
H -2.24700 2.10100 -0.40800
H -1.27100 2.69900 0.63900
H 0.58800 1.84200 2.34900
H 1.38400 2.45300 1.16700
H 0.65400 -2.46900 1.81500
H 1.97900 -1.68100 1.66300
H 2.96900 0.44300 0.37600
H 3.03300 -0.56400 -0.79600
H -2.26000 -0.55100 -2.20400
H -1.31400 0.50500 -2.82200
H -0.12800 -1.93300 -2.51500
H 1.09300 -2.47500 -1.71900
O -1.12800 -0.23000 2.25900
H -0.60500 -0.51200 3.03100
H -1.64200 0.54500 2.54600
Bq -0.05100 -0.04600 -0.06200 charge 2 #to simulate cerium
end
basis
Ce library "Stuttgart RSC 1997 ECP"
O library 6-31+g*
H library 6-31+g*
end
ecp
ce library "Stuttgart RSC 1997 ECP"
end
scf; thresh 1e-4; end
- Ce frg AOs
set geometry ce-only
charge 3
scf
doublet
nopen 1
vectors input atomic output ce3.mo
maxiter 50
end
task scf
- Water frg AOs
charge 0
set geometry water-only
scf
singlet
nopen 0
vectors input atomic output water.mo
maxiter 20
end
task scf
- Full system MOs
unset scf:*
charge 3
set geometry full-system
scf
doublet
nopen 1
vectors input fragment ce3.mo water.mo\
output ce3final.mo
maxiter 50
end
task scf
The end of my output looks like this:
Fragment Molecular Orbital Initial Guess
----------------------------------------
title Ce3+ MO Vectors
basis ao basis
scftype scf
nbf 61
nsets 1
nmo 61
nclosed 13
nopen 1
nvirtual 47
title Ce3+ MO Vectors
basis ao basis
scftype scf
nbf 198
nsets 1
nmo 198
nclosed 46
nopen 0
nvirtual 152
------------------------------------------------------------------------
movecs_fragment: closed shell mismatch 58
------------------------------------------------------------------------
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current input line :
118: task scf
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
------------------------------------------------------------------------
For more information see the NWChem manual at http://nwchemgit.github.io/index.ph
For further details see manual section:
0:movecs_fragment: closed shell mismatch:Received an Error in Communication
Any help would be greatly appreciated!
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