How to fix the issue of error message "movecs fragment: no. basis function mismatch" ?

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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
Edited On 9:32:49 PM PST - Fri, Jan 20th 2017 by Rangsiman

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It's hard to debug without seeing the complete input file.
Could you please post it, either here or uploaded to a public website (e.g. http://pastebin.com/)

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Quote:Edoapra Jan 19th 6:38 pm
It's hard to debug without seeing the complete input file.
Could you please post it, either here or uploaded to a public website (e.g. http://pastebin.com/)


Dear Edoapra,

I have adjusted my input and re-calculated again. Then I got another error message instead !

I calculated each fragment guess separately, then make a second input file to calculate CDFT with combining those fragment guesses together, unluckily, the output (attached here [1]) showed me suddenly about the error about basis function of closed shell --> movecs_fragment: closed shell mismatch . Please suggest me to overcome this issue.

Thx in adv.

Rangsiman

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Dear Rangisman
The error in your calculation was due to the fact that the three fragments you used had an aggregate number of unpaired electron equal to two, and that requires the specification of mult=3, while you had specified mult=1. Here is the modified input file

Input example with total multiplicity 3 cdft_frag_ferr.nw

If you wish to have a total multiplicity of one (that is no overall unpaired electrons), but local anti-ferromagnetic coupling, this can be achieved as in the input mentioned below

Input example with total multiplicity 1 cdft_frag_antif.nw

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Quote:Edoapra Jan 19th 11:46 pm
Dear Rangisman
The error in your calculation was due to the fact that the three fragments you used had an aggregate number of unpaired electron equal to two, and that requires the specification of mult=3, while you had specified mult=1. Here is the modified input file

Input example with total multiplicity 3 cdft_frag_ferr.nw

If you wish to have a total multiplicity of one (that is no overall unpaired electrons), but local anti-ferromagnetic coupling, this can be achieved as in the input mentioned below

Input example with total multiplicity 1 cdft_frag_antif.nw


Dear Edoapra,

Thanks a bunch for your help. I already understood your point. Let me check your modified input file and re-run opt calculation using CDFT again.

cheers,
Rangsiman


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