Hi NWChem's developer and user,
I am calculating the optimization structure of hybrid transition metal complex using constrained DFT with specified fragment guess. My input is below which easily to follow.
echo
title "CDFT-hybrid"
geometry strc1
...
end
geometry bridge
...
end
geometry strc2
...
end
geometry hybrid ## strc1+bridge+strc2
...
end
basis
H library 6-31+g*
O library 6-31+g*
C library 6-31+g*
N library 6-31+g*
Cl library 6-31+g*
Ru library stuttgart_rsc_1997_ecp
Re library stuttgart_rsc_1997_ecp
end
ecp
Ru library stuttgart_rsc_1997_ecp
Re library stuttgart_rsc_1997_ecp
end
charge +2
set geometry strc1
charge +2
dft
xc b3lyp
direct
noio
maxiter 500
vectors input atomic output strc1.mos
mult 2
odft
end
task dft ignore
set geometry bridge
dft
xc b3lyp
maxiter 100
direct
noio
vectors input atomic output bridge.mos
mult 1
end
task dft ignore
set geometry strc2
charge +1
dft
xc b3lyp
direct
noio
maxiter 500
vectors input atomic output strc2.mos
mult 1
end
task dft ignore
set geometry hybrid
charge +2
dft
xc b3lyp
direct
vectors input fragment strc1.mos bridge.mos strc2.mos output hybrid.mos ##Fragment guess...
mult 1
cdft 1 72 charge +2.0 #Ru(II)
cdft 1 72 spin 0 # excess spin
cdft 73 78 charge -1.0
cdft 73 78 spin 0
cdft 79 105 charge +1.0 #Re(I)
cdft 79 105 spin 0.5 # excess spin
convergence nolevelshifting
end
set dft:cdft_maxiter 500
task dft optimize
memory total 36 GB
scratch_dir /temp
Unfortunately, I got the error during starting step 0 of Constrained DFT optimization,
Fragment Molecular Orbital Initial Guess
----------------------------------------
title CDFT-hybrid
basis ao basis
scftype dft
nbf 861
nsets 2
nmo 830
nclosed 0
nopen 146
nvirtual 684
title CDFT-hybrid
basis ao basis
scftype dft
nbf 46
nsets 2
nmo 46
nclosed 0
nopen 7
nvirtual 39
title CDFT-hybrid
basis ao basis
scftype dft
nbf 1325
nsets 2
nmo 1282
nclosed 0
nopen 231
nvirtual 1051
------------------------------------------------------------------------
movecs_fragment: no. basis function mismatch 1325
------------------------------------------------------------------------
------------------------------------------------------------------------
current input line :
347: task dft optimize
------------------------------------------------------------------------
------------------------------------------------------------------------
There is an error in the input file
Can anyone tell me what wrong here and suggest me how to fix this problem?
Thanks in adv.
Regards,
Rangsiman
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