From owner-chemistry@ccl.net Fri Sep 13 02:27:00 2013 From: "Visvaldas K. coyote_v2002(~)yahoo.com" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49169-130913022547-13795-+B9LyJaL94XpOt5f2i/kcQ=-=server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="1230856681-1533568909-1379053538=:81027" Date: Thu, 12 Sep 2013 23:25:38 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002+*+yahoo.com] --1230856681-1533568909-1379053538=:81027 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I am not sure why you need other (not converged?) orbitals, this means perh= aps I don't understand your question, but normally orbitals are=A0 read in = using $GUESS GUESS=3DMOREAD key. If you want to use some "special" orbitals= _just for_ for LMOEDA, it could be tricky. Please clarify your plan.=0AVis= =0A=0A=0A=0A=0A=0A________________________________=0A From: Bradley Welch b= welch5^^slu.edu =0ATo: "Kairys, Visvaldas "= =0ASent: Friday, September 13, 2013 12:22 AM=0ASu= bject: CCL: LMOEDA failure=0A =0A=0A=0AI retried the calculation with a com= bination of Mehdi's suggestion (minus the BSSE correction) and using the di= rect scf algorithm. The supermolecule portion finally converged. I was able= to scale up to the TZVP level and compare those LMOEDA results to one I sa= w in a paper. Thanks for the help everyone. =0A=0AMy follow up question is = it possible to feed in the MOs from a previous calculation for the LMOEDA c= alculation? =0A=0A=0A=0A=0AOn Thu, Sep 12, 2013 at 3:22 AM, Mehdi Esrafili = m_esrafili-x-yahoo.com wrote:=0A=0ADear Bradley;= =0A>You may use another algorithm for scf calculations (like DIIS) or may u= se DAMP option to avoid the mentioned error. Try the following input:=0A>= =0A>=A0=A0=0A>=A0$contrl DFTTYP=3DB3LYP runtyp=3Deda=0A>=A0MAXIT=3D200=A0 c= oord=3DUnique $END=0A>=A0$system timlim=3D123456 mwords=3D200 $END=0A>=A0$S= CF=A0 SOSCF=3D.F.=A0 DIIS=3D.T.=A0 DAMP=3D.T.=A0 $END=0A>=A0$basis GBASIS= =3DN31 NGAUSS=3D6 $END=0A>=A0$guess=A0 guess=3Dhuckel $END=0A>=A0$lmoeda SU= PBAS=3D.T. matom(1)=3D12,3=0A>=A0mcharg(1)=3D0,0 mmult(1)=3D1,1 $END=0A>=0A= >=A0$data=0A>BZ-H20 S22 LMOEDA test=0A>C1=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 = =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0 =A0 =A0 =A0 -1.207556891=0A>= HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 = =A0 =A0 =A0 -2.144144625=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942753=A0= =A0 =A0 =A0 =A00.750993631=A0 =A0 =A0 =A0 -1.207895407=0A>HYDROGEN=A0 =A0 = 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0 =A0 =A0 =A0 -2.= 144054074=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.327289279=A0 =A0 =A0 =A0 = =A01.431867868=A0 =A0 =A0 =A0 =A00.000000000=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 = =A0 0.091465028=A0 =A0 =A0 =A0 =A02.487139215=A0 =A0 =A0 =A0 =A00.000000000= =0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942754=A0 =A0 =A0 =A0 =A00.750993= 631=A0 =A0 =A0 =A0 =A01.207895407=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.35696= 4231=A0 =A0 =A0 =A0 =A01.278167803=A0 =A0 =A0 =A0 =A02.144054074=0A>CARBON= =A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0 =A0 = =A0 =A0 =A01.207556891=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0= =A0 =A0 -1.137639594=A0 =A0 =A0 =A0 =A02.144144625=0A>CARBON=A0 =A0 =A0 6.= 0=A0 =A0 =A0 0.931648311=A0 =A0 =A0 =A0 -1.289981342=A0 =A0 =A0 =A0 =A00.00= 0000000=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 1.168485730=A0 =A0 =A0 =A0 -2.345= 213690=A0 =A0 =A0 =A0 =A00.000000000=0A>OXYGEN=A0 =A0 =A0 8.0=A0 =A0 =A0-2.= 743831210=A0 =A0 =A0 =A0 -0.269262567=A0 =A0 =A0 =A0 =A00.000000000=0A>HYDR= OGEN=A0 =A0 1.0=A0 =A0 =A0-2.579027215=A0 =A0 =A0 =A0 -1.213984095=A0 =A0 = =A0 =A0 =A00.000000000=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-1.856530267=A0 =A0= =A0 =A0 =A00.102327758=A0 =A0 =A0 =A0 =A00.000000000=0A>$END=0A>=0A>=0A>= =A0=0A>--------------------------------------------------------------------= ----------------------------------------------------------=A0=A0=0A>`The ma= n who makes no mistakes does not usually make anything.'=0A>=A0=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0 Edward John Phelps (1822-1900)=0A>-------------------------------= ---------------------------------------------------------------------------= --------------------=0A>Mehdi D. Esrafili, Ph.D.=0A>Assistant Professor of = Physical Chemistry=A0=0A>Current address:=A0Department of Chemistry,=0A>Fac= ulty of Basic Sciences,University of=0A>Maragheh, Iran.=0A>E-mail 1:m_esraf= ili-yahoo.com=0A>E-mail 2: esrafili-maragheh.ac.ir=0A>---------------------= ---------------------------------------------------------------------------= ------------------------------=0A>=0A>=0A>________________________________= =0A>=A0From: Bradley Welch bwelch5.:.slu.edu =0A>= To: "Esrafili, Mehdi D " =0A>Sent: Wednesday, Septemb= er 11, 2013 11:13 PM=0A>=0A>Subject: CCL: LMOEDA failure=0A>=0A>=0A>=0A>Sen= t to CCL by: "Bradley=A0 Welch" [bwelch5-*-slu.edu]=0A>Dear all,=0A>=0A>To = test a larger system with the LMOEDA scheme in GAMESS I used the benzene-= =0A>water dimer > from the S22 dataset. For some reason the calculation fai= ls in=0A>the super molecule step before the decompositions begin. As a resu= lt, the=0A>energies are massively unrealistic (tens of thousands of hartees= ). I=0A>attempted to adjust the scf iterations (see input) to see if that w= ould force=0A>convergence, but that did not work. I also went up to the 6-3= 11G* level, and=0A>tried with ahlrichs TZVP, thinking the basis set was too= small, but again the=0A>job failed at the same part. Here is my input for = anyone interested.=0A>=0A>=0A>$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3De= da $end=0A>$basis GBASIS=3DN31 NGAUSS=3D6 $end=0A>$guess guess=3DHCORE $end= =0A>$lmoeda matom(1)=3D12=A0 mcharg(1)=3D0 mmult(1)=3D1 $end=0A>$lmoeda mat= om(2)=3D3 mcharg(2)=3D0 mmult(2)=3D1 $end=0A>$contrl nosym=3D1=A0 =A0$end= =0A>$system MWORDS=3D100 $end=0A>=0A>$data=0A>BZ-H20 S22 LMOEDA test=0A>C1= =0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.60991473= 3=A0 =A0 =A0 =A0 -1.207556891=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595= =A0 =A0 =A0 =A0 -1.137639594=A0 =A0 =A0 =A0 -2.144144625=0A>CARBON=A0 =A0 = =A0 6.0=A0 =A0 =A0 0.477942753=A0 =A0 =A0 =A0 =A00.750993631=A0 =A0 =A0 =A0= -1.207895407=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 = =A01.278167803=A0 =A0 =A0 =A0 -2.144054074=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 = =A0 0.327289279=A0 =A0 =A0 =A0 =A01.431867868=A0 =A0 =A0 =A0 =A00.000000000= =0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.091465028=A0 =A0 =A0 =A0 =A02.48713921= 5=A0 =A0 =A0 =A0 =A00.000000000=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.47794= 2754=A0 =A0 =A0 =A0 =A00.750993631=A0 =A0 =A0 =A0 =A01.207895407=0A>HYDROGE= N=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0 =A0 = =A0 =A0 =A02.144054074=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 = =A0 =A0 =A0 -0.609914733=A0 =A0 =A0 =A0 =A01.207556891=0A>HYDROGEN=A0 =A0 1= .0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 =A0 =A0 =A0 =A02.1= 44144625=0A>CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.931648311=A0 =A0 =A0 =A0 -1.= 289981342=A0 =A0 =A0 =A0 =A00.000000000=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 1= .168485730=A0 =A0 =A0 =A0 -2.345213690=A0 =A0 =A0 =A0 =A00.000000000=0A>OXY= GEN=A0 =A0 =A0 8.0=A0 =A0 =A0-2.743831210=A0 =A0 =A0 =A0 -0.269262567=A0 = =A0 =A0 =A0 =A00.000000000=0A>HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-2.579027215=A0= =A0 =A0 =A0 -1.213984095=A0 =A0 =A0 =A0 =A00.000000000=0A>HYDROGEN=A0 =A0 = 1.0=A0 =A0 =A0-1.856530267=A0 =A0 =A0 =A0 =A00.102327758=A0 =A0 =A0 =A0 =A0= 0.000000000=0A>$end=0A>=0A>=0A>=0A>-=3D This is automatically added to each= message by the mailing script =3D-=0A>the strange characters on the top li= ne to the - sign. You can also=0A>=0A>=0A>=0A>=A0 =A0 =A0 http://www.ccl.ne= t/cgi-bin/ccl/send_ccl_message=0A>=0A>E-mail to administrators: CHEMISTRY-R= EQUEST-=CCl.net or use=0A>=0A>=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl/se= nd_ccl_message=0A>=0A>=0A>=A0 =A0 =A0 http://www.ccl.net/chemistry/sub_unsu= b.shtml=0A>=0A=0A>= =0A>=0A>Conferences: http://server.ccl.net/chemistry/announcements/conferen= ces/=0A>=0A>Search Messages: http://www.ccl.net/chemistry/searchccl/index.s= html=0A>=0A>=A0 =A0 =A0=0A>=0A>--1989420431= -437207088-1378974178:69245=0A>=0A>Content-Type: text/html; charsetiso-8859= -1=0A>Content-Transfer-Encoding: quoted-printable=0A>=0A>
Dear Bradley;
You may us= e another algorithm for scf calculations (like DIIS) or may use DAMP option= to avoid the mentioned error. Try the following input:

  =
 $contrl DFTTYP=3DB3LYP runtyp=3Deda
 MAXIT=3D200  = coord=3DUnique $END
 $system timlim=3D123456 mwords=3D200 $END
&= nbsp;$SCF  SOSCF=3D.F.  DIIS=3D.T.  DAMP=3D.T.  $END $basis GBASIS=3DN31 NGAUSS=3D6 $END
 $guess  guess=3Dhu= ckel $END
 $lmoeda SUPBAS=3D.T. matom(1)=3D12,3
 mcharg(1)= =3D0,0 mmult(1)=3D1,1 $END
 $data
BZ-H20 S22 LMOEDA test
C1CARBON      6.0      0.780147171  &nbs= p;     -0.609914733        -1.207556891
HY= DROGEN    1.0      0.896191595     =  =0A>=0A>=A0-1.137639594        -2.144144625
C= ARBON      6.0      0.477942753    =     =A00.750993631        -1.207895407
HYD= ROGEN    1.0      0.356964231      =   =A01.278167803        -2.144054074
CARBON&nbs= p;     6.0      0.327289279      &n= bsp; =A01.431867868        =A00.000000000
HYDROGEN&n= bsp;   1.0      0.091465028        = =A02.487139215        =A00.000000000
CARBON  &n= bsp;   6.0      0.477942754        = =A00.750993631        =A01.207895407
HYDROGEN  =   1.0      0.356964231        =A01.= 278167803        =A02.144054074
CARBON    =   6.0     =0A>=A00.780147171        -0.609914733&nb= sp;       =A01.207556891
HYDROGEN    1.0  =     0.896191595        -1.137639594  &nb= sp;     =A02.144144625
CARBON      6.0  &n= bsp;   0.931648311        -1.289981342   = ;     =A00.000000000
HYDROGEN    1.0    &n= bsp; 1.168485730        -2.345213690     = ;   =A00.000000000
OXYGEN      8.0    =A0-= 2.743831210        -0.269262567      &nb= sp; =A00.000000000
HYDROGEN    1.0    =A0-2.57902721= 5        -1.213984095        =A00.0= 00000000
HYDROGEN    1.0    =A0-1.856530267  &n= bsp;     =A00.102327758        =A00.000000000=
=0A>=A0$END


 
-------------------------------------------------------= -----------------------------------------------------------------------&nbs= p; 
`The man who makes no mistakes does not usually make anyth= ing.'
          &= nbsp;           &nbs= p;           Edward John = Phelps (1822-1900)
=A0size=3D"4">------------------------------------------= ---------------------------------------------------------------------------= ---------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physi= cal Chemistry 
Current address: Department of Chemistry= ,
Faculty of Basic Sciences,University of
Maragheh, Iran. =
E-mail 1: m= _esrafili-yahoo.com
E-mail 2: =A0size=3D"4">esrafili-maragheh.ac.ir
-----------------------------------------= ---------------------------------------------------------------------------= ----------

=A0
=A0 From: Bradley = Welch bwelch5.:.slu.edu <owner-chemistry-=CCl.net>
To: "Esrafili, Mehdi D " <m_esrafili-= yahoo.com>
Sent: W= ednesday, September 11, 2013 11:13 PM
Subject: CCL:=0A>=0A>=A0LMOEDA failure
<= div class=3D"y_msg_container">
=0A>
Sent to CCL by: "Bradley  We= lch" [bwelch5-*-slu.edu]
Dear all,

To test a larger system with = the LMOEDA scheme in GAMESS I used the benzene-
water dimer from the S22= dataset. For some reason the calculation fails in
the super molecule s= tep before the decompositions begin. As a result, the
energies are mass= ively unrealistic (tens of thousands of hartees). I
attempted to adjust= the scf iterations (see input) to see if that would force
convergence,= but that did not work. I also went up to the 6-311G* level, and
tried = with ahlrichs TZVP, thinking the basis set was too small, but again the job failed at the same part. Here is my input for anyone interested.

$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end
$basis GBAS= IS=3DN31 NGAUSS=3D6 $end
$guess guess=3DHCORE $end
$lmoeda matom(1)= =3D12  mcharg(1)=3D0 mmult(1)=3D1 $end
$lmoeda matom(2)=3D3 mcharg= (2)=3D0 mmult(2)=3D1 $end
$contrl nosym=3D1 =0A>=A0$end
$syste= m MWORDS=3D100 $end

$data
BZ-H20 S22 LMOEDA test
C1
CARBON=       6.0      0.780147171     = ;   -0.609914733        -1.207556891
HYDROGEN&n= bsp;   1.0      0.896191595        = -1.137639594        -2.144144625
CARBON   =   6.0      0.477942753        =A00= .750993631        -1.207895407
HYDROGEN   = 1.0      0.356964231        =A01.278167= 803        -2.144054074
CARBON      6= .0      0.327289279        =A01.43186786= 8        =A00.000000000
HYDROGEN    1.0&nb= sp;     0.091465028        =A02.487139215&nbs= p;       =A00.000000000
CARBON   =0A>=A0  6.0      0.477942754     = ;   =A00.750993631        =A01.207895407
HYDROG= EN    1.0      0.356964231      &nb= sp; =A01.278167803        =A02.144054074
CARBON = ;     6.0      0.780147171      &nb= sp; -0.609914733        =A01.207556891
HYDROGEN = ;   1.0      0.896191595        -1.= 137639594        =A02.144144625
CARBON    =   6.0      0.931648311        -1.28= 9981342        =A00.000000000
HYDROGEN    = 1.0      1.168485730        -2.345213690=         =A00.000000000
OXYGEN      8.= 0    =A0-2.743831210        -0.269262567 = ;      =0A>=A00.000000000
HYDROGEN    1.0    = =A0-2.579027215        -1.213984095     =   =A00.000000000
HYDROGEN    1.0    =A0-1.8565= 30267        =A00.102327758        = =A00.000000000
$end



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=A0
=0A=0A=0A-- =0ABradley Welch =0ASaint Louis Univer= sity =0AMonsanto Hall Room 218 --1230856681-1533568909-1379053538=:81027 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
I am not sure why you= need other (not converged?) orbitals, this means perhaps I don't understan= d your question, but normally orbitals are  read in using $GUESS GUESS= =3DMOREAD key. If you want to use some "special" orbitals _just for_ for LM= OEDA, it could be tricky. Please clarify your plan.
Vis



From: Bradley Welch bwelch5^^slu.edu <owner-ch= emistry++ccl.net>
To: "Kairys, Visvaldas " <coyote_v2002++yahoo.com>
Sent: Friday, September 13, 2013 1= 2:22 AM
Subject: CCL: = LMOEDA failure

I retried the calculation with a = combination of Mehdi's suggestion (minus the BSSE correction) and using the= direct scf algorithm. The supermolecule portion finally converged. I was a= ble to scale up to the TZVP level and compare those LMOEDA results to one I= saw in a paper. Thanks for the help everyone.
=0A
My follow u= p question is it possible to feed in the MOs from a previous calculation fo= r the LMOEDA calculation?


On Thu, Sep 12, 2013 at 3:= 22 AM, Mehdi Esrafili m_esrafili-x-yahoo.com <<= a rel=3D"nofollow" ymailto=3D"mailto:owner-chemistry%%ccl.net" target=3D"_b= lank" href=3D"mailto:owner-chemistry%%ccl.net">owner-chemistry%%ccl.net= > wrote:
=0A
Dear = Bradley;
=0AYou may use another algorithm for scf calculations (like DII= S) or may use DAMP option to avoid the mentioned error. Try the following i= nput:
=0A
=0A  
=0A $contrl DFTTYP=3DB3LYP runtyp= =3Deda
=0A MAXIT=3D200  coord=3DUnique $END
=0A $syste= m timlim=3D123456 mwords=3D200 $END
=0A $SCF  SOSCF=3D.F. = ; DIIS=3D.T.  DAMP=3D.T.  $END
=0A $basis GBASIS=3DN31 NG= AUSS=3D6 $END
=0A $guess  guess=3Dhuckel $END
=0A $lmo= eda SUPBAS=3D.T. matom(1)=3D12,3
=0A mcharg(1)=3D0,0 mmult(1)=3D1,1= $END
=0A
 $data
=0ABZ-H20 S22 LMO= EDA test
=0AC1
=0ACARBON      6.0      = 0.780147171        -0.609914733      &nb= sp; -1.207556891
=0AHYDROGEN    1.0      0.8961= 91595        -1.137639594        -2= .144144625
=0ACARBON      6.0      0.47794= 2753         0.750993631       = ; -1.207895407
=0AHYDROGEN    1.0      0.356964= 231         1.278167803       = -2.144054074
=0ACARBON      6.0      0.32= 7289279         1.431867868      &n= bsp;  0.000000000
=0AHYDROGEN    1.0      = 0.091465028         2.487139215     = ;    0.000000000
=0ACARBON      6.0   = ;   0.477942754         0.750993631  &nb= sp;      1.207895407
=0AHYDROGEN    1.0  &= nbsp;   0.356964231         1.278167803 =        2.144054074
=0ACARBON      6.= 0      0.780147171        -0.609914733&n= bsp;        1.207556891
=0AHYDROGEN    1.0=       0.896191595        -1.137639594&nb= sp;        2.144144625
=0ACARBON     = 6.0      0.931648311        -1.28998134= 2         0.000000000
=0AHYDROGEN    = 1.0      1.168485730        -2.345213690=          0.000000000
=0AOXYGEN    &nb= sp; 8.0     -2.743831210        -0.26926= 2567         0.000000000
=0AHYDROGEN  &nbs= p; 1.0     -2.579027215        -1.213984= 095         0.000000000
=0AHYDROGEN   = ; 1.0     -1.856530267         0.10= 2327758         0.000000000
=0A
$END
= =0A
=0A
=0A 
=0A---------------------------------------------= ---------------------------------------------------------------------------= ------  
=0A`The man who makes no mistakes does not usually ma= ke anything.'
=0A         &= nbsp;           &nbs= p;            Edward= John Phelps (1822-1900)
=0A--------------------------------------------= ---------------------------------------------------------------------------= -------
=0AMehdi D. Esrafili, Ph.D.
=0AAssistant Professor of Physica= l Chemistry 
=0ACurrent address: Department of Chemistry,
= =0AFaculty of Basic Sciences,University of
=0AMaragheh, Iran.
=0AE-ma= il 1:m_esrafili-yahoo.com
=0AE-mail 2: esrafili-maragheh.ac.i= r
=0A---------------------------------------------------------------= ---------------------------------------------------------------
=0A
= =0A
=0A________________________________
=0A From: Bradley Welch = bwelch5.:.sl= u.edu <owner-chemistry-=CCl.net>
=0ATo: "Esrafili, Mehdi D " &= lt;m_esrafili-yahoo.com>
=0ASent: Wednesday, September 11, 2013 = 11:13 PM
=0A
Subject: CCL: LMOEDA fai= lure
=0A
=0A
=0A
=0ASent to CCL by: "Bradley  Welch" [bwel= ch5-*-slu.ed= u]
=0ADear all,
=0A
=0ATo test a larger system with the LMOEDA= scheme in GAMESS I used the benzene-
=0Awater dimer > from the S22 d= ataset. For some reason the calculation fails in
=0Athe super molecule s= tep before the decompositions begin. As a result, the
=0Aenergies are ma= ssively unrealistic (tens of thousands of hartees). I
=0Aattempted to ad= just the scf iterations (see input) to see if that would force
=0Aconver= gence, but that did not work. I also went up to the 6-311G* level, and
= =0Atried with ahlrichs TZVP, thinking the basis set was too small, but agai= n the
=0Ajob failed at the same part. Here is my input for anyone intere= sted.
=0A
=0A
=0A$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $= end
=0A$basis GBASIS=3DN31 NGAUSS=3D6 $end
=0A$guess guess=3DHCORE $e= nd
=0A$lmoeda matom(1)=3D12  mcharg(1)=3D0 mmult(1)=3D1 $end
=0A= $lmoeda matom(2)=3D3 mcharg(2)=3D0 mmult(2)=3D1 $end
=0A$contrl nosym=3D= 1   $end
=0A$system MWORDS=3D100 $end
=0A
=0A$data
= =0ABZ-H20 S22 LMOEDA test
=0AC1
=0ACARBON      6.0&nbs= p;     0.780147171        -0.609914733  =       -1.207556891
=0AHYDROGEN    1.0  &nb= sp;   0.896191595        -1.137639594   =     -2.144144625
=0ACARBON      6.0  &nbs= p;   0.477942753         0.750993631  &n= bsp;     -1.207895407
=0AHYDROGEN    1.0   = ;   0.356964231         1.278167803  &nb= sp;     -2.144054074
=0ACARBON      6.0  &= nbsp;   0.327289279         1.431867868 =        0.000000000
=0AHYDROGEN    1.0&nbs= p;     0.091465028         2.487139215&n= bsp;        0.000000000
=0ACARBON     = ; 6.0      0.477942754         0.75= 0993631         1.207895407
=0AHYDROGEN  &= nbsp; 1.0      0.356964231         = 1.278167803         2.144054074
=0ACARBON =     6.0      0.780147171      &nbs= p; -0.609914733         1.207556891
=0AHYDROGEN=     1.0      0.896191595       = ; -1.137639594         2.144144625
=0ACARBON&nb= sp;     6.0      0.931648311      &= nbsp; -1.289981342         0.000000000
=0AHYDRO= GEN    1.0      1.168485730      &n= bsp; -2.345213690         0.000000000
=0AOXYGEN=       8.0     -2.743831210     = ;   -0.269262567         0.000000000
=0AHY= DROGEN    1.0     -2.579027215     =   -1.213984095         0.000000000
=0AHYD= ROGEN    1.0     -1.856530267      =    0.102327758         0.000000000
= =0A$end
=0A
=0A
=0A
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=0A
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--1989420431-437207088-1378= 974178:69245
=0A
Content-Type: text/html; = charsetiso-8859-1
=0AContent-Transfer-Encoding: quoted-printable
=0A<= br>=0A
<html><body><div style=3D"color:#000; background= -color:#fff; font-family:Courier New, courier, monaco, monospace, sans-seri= f;font-size:12pt">Dear Bradley;<br>You may use another algorithm f= or scf calculations (like DIIS) or may use DAMP option to avoid the mention= ed error. Try the following input:<br><br>&nbsp;&nbsp; = <br>&nbsp;$contrl DFTTYP=3DB3LYP runtyp=3Deda <br>&nbsp= ;MAXIT=3D200&nbsp; coord=3DUnique $END<br>&nbsp;$system timli= m=3D123456 mwords=3D200 $END<br>&nbsp;$SCF&nbsp; SOSCF=3D.F.&= amp;nbsp; DIIS=3D.T.&nbsp; DAMP=3D.T.&nbsp; $END<br>&nbsp= ;$basis GBASIS=3DN31 NGAUSS=3D6 $END<br>&nbsp;$guess&nbsp; gu= ess=3Dhuckel $END<br>&nbsp;$lmoeda SUPBAS=3D.T. matom(1)=3D12,3&l= t;br>&nbsp;mcharg(1)=3D0,0 mmult(1)=3D1,1 $END<br>&nbsp;$d= ata<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON&nbsp; &= amp;nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &= nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp; -1= .207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; = &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp;
=0A=0A=
 -1.137639594&nbsp; &nbsp; &= ;nbsp; &nbsp; -2.144144625<br>C= ARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0= .477942753&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&= ;nbsp; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&= nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; = &nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &am= p;nbsp; &nbsp; -2.144054074<br>= CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; = 0.327289279&nbsp; &nbsp; &nbsp; &nbsp;  1.431867868&am= p;nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYDROGE= N&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.091465028&= nbsp; &nbsp; &nbsp; &nbsp;  2.487139215&nbsp; &nbs= p; &nbsp; &nbsp;  0.000000000<br>CARBON&nbsp; &nbs= p; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&nbsp; &am= p;nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &n= bsp; &nbsp;  1.207895407<br>HYDROGEN&nbsp; &nbsp; 1.= 0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbs= p; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp; =  2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&n= bsp; &nbsp; &nbsp;
=0A=0A 0.780147171&nbsp; &nbsp; = &nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbs= p;  1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &= amp;nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp;= -1.137639594&nbsp; &nbsp; &nbsp; &nbsp;  2.144144625&= lt;br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &a= mp;nbsp; 0.931648311&nbsp; &nbsp; &nbsp; &nbsp; -1.28998134= 2&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br>HYD= ROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 1.168485730&= amp;nbsp; &nbsp; &nbsp; &nbsp; -2.345213690&nbsp; &nbsp= ; &nbsp; &nbsp;  0.000000000<br>OXYGEN&nbsp; &nb= sp; &nbsp; 8.0&nbsp; &nbsp;  -2.743831210&nbsp; &n= bsp; &nbsp; &nbsp; -0.269262567&nbsp; &nbsp; &nbsp; &am= p;nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &am= p;nbsp;  -2.579027215&nbsp; &nbsp; &nbsp; &nbsp; -1.21= 3984095&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000<br&= gt;HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp;  -1.85653026= 7&nbsp; &nbsp; &nbsp; &nbsp;  0.102327758&nbsp; &a= mp;nbsp; &nbsp; &nbsp;  0.000000000<br>
=0A=0A
&= nbsp;$END<div><span><br></span></div><div = style=3D"color: rgb(0, 0, 0); font-size: 16px; font-family: Courier New,cou= rier,monaco,monospace,sans-serif; background-color: transparent; font-style= : normal;"><br><span></span></div><div>&am= p;nbsp;</div><div><font face=3D"times new roman, new york, t= imes, serif" size=3D"4">------------------------------------------------= ---------------------------------------------------------------------------= ---&nbsp;&nbsp;</font></div><div><font face=3D= "times new roman, new york, times, serif" size=3D"4">`The man who makes = no mistakes does not usually make anything.'</font></div><di= v><font face=3D"times new roman, new york, times, serif" size=3D"4">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;= &nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Edward John Phelps (1822-1900= )</font></div><div><font face=3D"times new roman, new = york, times, serif"
=0A=0A size=3D"4">--------------------------= ---------------------------------------------------------------------------= ------------------------- <br>Mehdi D. Esrafili, Ph.D.</font>&l= t;/div><div><font face=3D"times new roman, new york, times, ser= if" size=3D"4">Assistant Professor of Physical Chemistry&nbsp;<br= ><b>Current address</b>:&nbsp;Department of Chemistry, &= lt;/font></div><div><font face=3D"times new roman, new yo= rk, times, serif" size=3D"4">Faculty of Basic Sciences,University of<= /font></div><div><font face=3D"times new roman, new york,= times, serif" size=3D"4">Maragheh, Iran. </font></div><d= iv><font face=3D"times new roman, new york, times, serif" size=3D"4"&= gt;E-mail 1:<font color=3D"#0060bf"> </font><font color=3D"#= 0060bf">m_esrafili-yahoo.com</font>= ;<font color=3D"#0080ff"> </font><br>E-mail 2: </font&= gt;<a rel=3D"nofollow" target=3D"_blank" href=3D"mailto:mesrafili-maragheh.ac.ir"><font c= olor=3D"#0060bf" face=3D"times new roman, new york, times, serif"
=0A=0A=  size=3D"4">esrafili-maragheh.ac.ir</font></a>&= lt;/div><div><font face=3D"arial, helvetica, sans-serif"><= ;font size=3D"4"><font face=3D"times new roman, new york, times, seri= f">---------------------------------------------------------------------= ---------------------------------------------------------</font> <= /font></font></div><div><br></div>  &= lt;div style=3D"font-family: Courier New, courier, monaco, monospace, sans-= serif; font-size: 12pt;"> <div style=3D"font-family: times new roman,= new york, times, serif; font-size: 12pt;"> <div dir=3D"ltr"> <= hr size=3D"1">  <font face=3D"Arial" size=3D"2"> <b><= ;span style=3D"font-weight:bold;">From:</span></b> Bradley W= elch bwelch5.:.slu.edu &lt;owner-chemistry-=CCl.net&gt;<br> <b><span style= =3D"font-weight: bold;">To:</span></b> "Esrafili, Mehdi D " = &lt;m_esrafili-yahoo.com&gt; <br> <b><span styl= e=3D"font-weight: bold;">Sent:</span></b> Wednesday, Septemb= er 11, 2013 11:13 PM<br> <b><span style=3D"font-weight: bold= ;">Subject:</span></b> CCL:
=0A=0A
 LMOEDA failure<br> </font> </div> <div c= lass=3D"y_msg_container"><br>
=0A<br>Sent to CCL by: "Bra= dley&nbsp; Welch" [bwelch5-*-slu.edu]<br>Dear all, <br><br>To= test a larger system with the LMOEDA scheme in GAMESS I used the benzene-&= lt;br>water dimer from the S22 dataset. For some reason the calculation = fails in <br>the super molecule step before the decompositions begin.= As a result, the <br>energies are massively unrealistic (tens of tho= usands of hartees). I <br>attempted to adjust the scf iterations (see= input) to see if that would force <br>convergence, but that did not = work. I also went up to the 6-311G* level, and <br>tried with ahlrich= s TZVP, thinking the basis set was too small, but again the <br>job f= ailed at the same part. Here is my input for anyone interested.<br>&l= t;br><br> $contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end<= br> $basis GBASIS=3DN31 NGAUSS=3D6 $end<br> $guess guess=3DHCORE $end<br> $lmoeda matom(1)=3D12&nbsp; mcharg= (1)=3D0 mmult(1)=3D1 $end<br> $lmoeda matom(2)=3D3 mcharg(2)=3D0 mmul= t(2)=3D1 $end<br> $contrl nosym=3D1&nbsp;
=0A=0A $end<= br> $system MWORDS=3D100 $end<br><br> $data<br>BZ-H20 = S22 LMOEDA test<br>C1<br>CARBON&nbsp; &nbsp; &nbsp;= 6.0&nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &= nbsp; &nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp; -1= .207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; = &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp; -1.137639= 594&nbsp; &nbsp; &nbsp; &nbsp; -2.144144625<br>CARBON= &nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.4779= 42753&nbsp; &nbsp; &nbsp; &nbsp;  0.750993631&nbsp= ; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&nbsp;= &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &= nbsp; &nbsp; &nbsp;  1.278167803&nbsp; &nbsp; &nbs= p; &nbsp; -2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.327289279&= nbsp; &nbsp; &nbsp; &nbsp;  1.431867868&nbsp; &nbs= p; &nbsp; &nbsp;  0.000000000<br>HYDROGEN&nbsp; &= ;nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.091465028&nbsp; &nbsp;= &nbsp; &nbsp;  2.487139215&nbsp; &nbsp; &nbsp; &a= mp;nbsp;  0.000000000<br>CARBON&nbsp; &nbsp;
=0A=0A&n= bsp;&nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&nbsp; &a= mp;nbsp; &nbsp; &nbsp;  0.750993631&nbsp; &nbsp; &= nbsp; &nbsp;  1.207895407<br>HYDROGEN&nbsp; &nbsp; 1= .0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nb= sp; &nbsp;  1.278167803&nbsp; &nbsp; &nbsp; &nbsp;=  2.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&= nbsp; &nbsp; &nbsp; 0.780147171&nbsp; &nbsp; &nbsp; &am= p;nbsp; -0.609914733&nbsp; &nbsp; &nbsp; &nbsp;  1.207= 556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &= ;nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp; -1.137639594&= amp;nbsp; &nbsp; &nbsp; &nbsp;  2.144144625<br>CARBO= N&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.931= 648311&nbsp; &nbsp; &nbsp; &nbsp; -1.289981342&nbsp; &nbsp; &nbsp; &nbsp;  0.000000000&= lt;br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; = 1.168485730&nbsp; &nbsp; &nbsp; &nbsp; -2.345213690&nbs= p; &nbsp; &nbsp; &nbsp;  0.000000000<br>OXYGEN&n= bsp; &nbsp; &nbsp; 8.0&nbsp; &nbsp;  -2.743831210&= nbsp; &nbsp; &nbsp; &nbsp; -0.269262567&nbsp; &nbsp; &a= mp;nbsp; &nbsp;
=0A=0A
 0.000000000<br>HYDROGEN&= nbsp; &nbsp; 1.0&nbsp; &nbsp;  -2.579027215&nbsp; &= ;nbsp; &nbsp; &nbsp; -1.213984095&nbsp; &nbsp; &nbsp; &= amp;nbsp;  0.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&= nbsp; &nbsp;  -1.856530267&nbsp; &nbsp; &nbsp; &nb= sp;  0.102327758&nbsp; &nbsp; &nbsp; &nbsp;  0.00= 0000000<br> $end<br><br><br><br>-=3D This is = automatically added to each message by the mailing script =3D-<br>To = recover the email address of the author of the message, please change<br= >the strange characters on the top line to the - sign. You can also<b= r<br><br>E-mail to subscribers: <a ymailto=3D"mailto:CHEMISTRY-=CCl.net" href=3D"mailto:CHEMISTRY-=CCl.net">CHEMISTRY-=CCl.net</a> or use:<= br>&nbsp; &nbsp; &nbsp; http://www.ccl.n= et/cgi-bin/ccl/send_ccl_message<br><br>E-mail to administra= tors: <a ymailto=3D"mailto:CHEMISTRY= -REQUEST-=CCl.net" href=3D"mailto:CHEMISTRY-R= EQUEST-=CC= l.net">CHEMISTRY-REQUEST-=CCl.net</a> or use<br>&nbs= p; &nbsp; &nbsp; <a
=0A=0A href=3D"h= ttp://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a= ><br><br><br>&nbsp; &nbsp; &nbsp; http://www.ccl.net/chemistry/sub_unsub.shtml<br><br= <br><br>Job: http://www.ccl.net/jobs <br>Conferences: http://server.ccl.net/chemistry/announcements/c= onferences/<br><br>Search Messages: http://www.ccl= .net/chemistry/searchccl/index.shtml<br><br>If your mail bo= unces from CCL with 5.7.1 error, check:<br>&nbsp; &nbsp; &= ;nbsp;<br><br<br><br><br><br><br><= ;/div> </div> </div>  </div></body></htm= l>
=0A



--
Bradley Welch <= br>Saint Louis University
Monsanto Hall Room 218
=0A

--1230856681-1533568909-1379053538=:81027-- From owner-chemistry@ccl.net Fri Sep 13 03:18:01 2013 From: "Marcin Sterniczuk m.sterniczuk(0)ichtj.waw.pl" To: CCL Subject: CCL: spin density & hyperfine splitting in Gaussian Message-Id: <-49170-130913031519-2954-pkzWBnxFKWBjKsteaQJt3w[]server.ccl.net> X-Original-From: "Marcin Sterniczuk" Date: Fri, 13 Sep 2013 03:15:15 -0400 Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk|a|ichtj.waw.pl] Hi, I have a problem with spin density values. I have a carbon radical (+CO interacting with silica network)and I compute hyperfine splitting - is 210 Gauss, then I change geometry and obtain 250 Gauss, it is ok., but.... for both structure I obtain the same spin densities values. It is wrong becouse the changes of hyperfine splitting should be proportional to spin densities. Also, when I check anisotropy of hyperfine splitting values they are almost the same. It is looks like the share of p orbitals of carbon were not propertly computed. I used many diffrent bases and values not differ. Some idea? Regards, Marcin From owner-chemistry@ccl.net Fri Sep 13 06:11:01 2013 From: "=?ISO-8859-1?Q?Nicolas_Ferr=E9?= nicolas.ferre[a]univ-provence.fr" To: CCL Subject: CCL: spin density & hyperfine splitting in Gaussian Message-Id: <-49171-130913052424-18756-XV5wdXsDCkIDZ8cul3EJaQ^^^server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= Content-Type: multipart/alternative; boundary=089e0160b9982d1fbf04e6406bbb Date: Fri, 13 Sep 2013 11:23:57 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Nicolas_Ferr=E9?= [nicolas.ferre[a]univ-provence.fr] --089e0160b9982d1fbf04e6406bbb Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Hi Marcin, What spin densities are you talking about? The Mulliken ones, ie a reduced property, or the direct determination of the spin-density at the nuclei? Only the latter can be used in the computation of the hyperfine coupling constants, as implemented in most of the codes. You may have a look at Chem. Rev., 2004, 104 (3), pp 1231=961254. Hope this helps, Nicolas Ferr=E9 *** New address, new e-mail *** Universit=E9 d'Aix-Marseille Institut de Chimie Radicalaire Phone: +33 413550532 E-mail: nicolas.ferre%%univ-amu.fr http://icr-amu.cnrs.fr/ct/nferre 2013/9/13 Marcin Sterniczuk m.sterniczuk(0)ichtj.waw.pl < owner-chemistry%%ccl.net> > > Sent to CCL by: "Marcin Sterniczuk" [m.sterniczuk|a|ichtj.waw.pl] > Hi, > > I have a problem with spin density values. I have a carbon radical (+CO > interacting with silica network)and I compute hyperfine splitting - is 21= 0 > Gauss, then I change geometry and obtain 250 Gauss, it is ok., but.... fo= r > both structure I obtain the same spin densities values. It is wrong becou= se > the changes of hyperfine splitting should be proportional to spin > densities. Also, when I check anisotropy of hyperfine splitting values th= ey > are almost the same. It is looks like the share of p orbitals of carbon > were not propertly computed. I used many diffrent bases and values not > differ. Some idea? > > Regards, > Marcin > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --089e0160b9982d1fbf04e6406bbb Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable
Hi Marcin,

What spin densities are you talkin= g about? The Mulliken ones, ie a reduced property, or the direct determinat= ion of the spin-density at the nuclei? Only the latter can be used in the c= omputation of the hyperfine coupling constants, as implemented in most of t= he codes. You may have a look at=A0Chem. Rev., 2004, 104 (3), pp 1231=96125= 4.

Hope this helps,

=

Ni= colas Ferr=E9
*** New address, new e-mail ***
Universit=E9 d'Aix-= Marseille
Institut de Chimie Radicalaire
Phone: +33 413550532
E-mail: nicolas.ferre%%univ-= amu.fr


2013/9/13 Marcin Sterniczuk m.sterniczuk= (0)ichtj.waw.pl <<= a href=3D"mailto:owner-chemistry%%ccl.net" target=3D"_blank">owner-chemistry= %%ccl.net>

Sent to CCL by: "Marcin =A0Sterniczuk" [m.sterniczuk|a|ichtj.waw.pl]
Hi,

I have a problem with spin density values. I have a carbon radical (+CO int= eracting with silica network)and I compute hyperfine splitting - is 210 Gau= ss, then I change geometry and obtain 250 Gauss, it is ok., but.... for bot= h structure I obtain the same spin densities values. It is wrong becouse th= e changes of hyperfine splitting should be proportional to spin densities. = Also, when I check anisotropy of hyperfine splitting values they are almost= the same. It is looks like the share of p orbitals of carbon were not prop= ertly computed. I used many diffrent bases and values not differ. Some idea= ?

Regards,
Marcin



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--089e0160b9982d1fbf04e6406bbb-- From owner-chemistry@ccl.net Fri Sep 13 06:45:00 2013 From: "Frank Neese Frank.Neese*|*cec.mpg.de" To: CCL Subject: CCL: Hyperfine and spin density Message-Id: <-49172-130913063829-32359-IvAJbr+Q0jbpCp5LDjYSvA++server.ccl.net> X-Original-From: "Frank Neese" Date: Fri, 13 Sep 2013 06:38:28 -0400 Sent to CCL by: "Frank Neese" [Frank.Neese . cec.mpg.de] It is a common misconception that spin density (a three dimensional function of space) is confused with spin population (a more or less arbitrary assignment of integrated spin density onto atoms). While ideally one wants the s-orbital spin population to be proportional to the spin density at a given nucleus, in reality it is more complicated - it really matters which basis functions do make up the spin density. Different s-orbitals differ strongly in their value at the nucleus and it depends strongly on the specifics of the bonding which ones are selected by the variational principle to contribute. Hence, I am not at all surprised to see a substantial change in the hyperfine while the spin population is barely changed. Here is a reference to a paper that analyzes the lack of proportionality of spin population and hyperfine coupling in a series of Cu(II) complexes with nitrogen ligands. F. Neese, J. Phys. Chem. A. 105 (2001) 4290. Good luck!