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 "CDFThybrid"
geometry strc1
...
end
geometry bridge
...
end
geometry strc2
...
end
geometry hybrid ## strc1+bridge+strc2
...
end
basis
H library 631+g*
O library 631+g*
C library 631+g*
N library 631+g*
Cl library 631+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 CDFThybrid
basis ao basis
scftype dft
nbf 861
nsets 2
nmo 830
nclosed 0
nopen 146
nvirtual 684
title CDFThybrid
basis ao basis
scftype dft
nbf 46
nsets 2
nmo 46
nclosed 0
nopen 7
nvirtual 39
title CDFThybrid
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
