From owner-chemistry@ccl.net Thu Sep 12 05:22:00 2013 From: "Mehdi Esrafili m_esrafili-x-yahoo.com" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49162-130912042555-19267-ggSUbLwqKNnxTUQE7yTpPQ-*-server.ccl.net> X-Original-From: Mehdi Esrafili Content-Type: multipart/alternative; boundary="1989420431-437207088-1378974178=:69245" Date: Thu, 12 Sep 2013 01:22:58 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: Mehdi Esrafili [m_esrafili#,#yahoo.com] --1989420431-437207088-1378974178=:69245 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear Bradley;=0AYou may use another algorithm for scf calculations (like DI= IS) or may use DAMP option to avoid the mentioned error. Try the following = input:=0A=0A=A0=A0 =0A=A0$contrl DFTTYP=3DB3LYP runtyp=3Deda =0A=A0MAXIT=3D= 200=A0 coord=3DUnique $END=0A=A0$system timlim=3D123456 mwords=3D200 $END= =0A=A0$SCF=A0 SOSCF=3D.F.=A0 DIIS=3D.T.=A0 DAMP=3D.T.=A0 $END=0A=A0$basis G= BASIS=3DN31 NGAUSS=3D6 $END=0A=A0$guess=A0 guess=3Dhuckel $END=0A=A0$lmoeda= SUPBAS=3D.T. matom(1)=3D12,3=0A=A0mcharg(1)=3D0,0 mmult(1)=3D1,1 $END=0A= =A0$data=0ABZ-H20 S22 LMOEDA test=0AC1=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0= .780147171=A0 =A0 =A0 =A0 -0.609914733=A0 =A0 =A0 =A0 -1.207556891=0AHYDROG= EN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 =A0 =A0= =A0 -2.144144625=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942753=A0 =A0 =A0= =A0 0.750993631=A0 =A0 =A0 =A0 -1.207895407=0AHYDROGEN=A0 =A0 1.0=A0 =A0 = =A0 0.356964231=A0 =A0 =A0 =A0 1.278167803=A0 =A0 =A0 =A0 -2.144054074=0AC= ARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.327289279=A0 =A0 =A0 =A0 1.431867868=A0 = =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.091465028=A0 = =A0 =A0 =A0 2.487139215=A0 =A0 =A0 =A0 0.000000000=0ACARBON=A0 =A0 =A0 6.= 0=A0 =A0 =A0 0.477942754=A0 =A0 =A0 =A0 0.750993631=A0 =A0 =A0 =A0 1.2078= 95407=0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 1.278167= 803=A0 =A0 =A0 =A0 2.144054074=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147= 171=A0 =A0 =A0 =A0 -0.609914733=A0 =A0 =A0 =A0 1.207556891=0AHYDROGEN=A0 = =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 =A0 =A0 =A0 = 2.144144625=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.931648311=A0 =A0 =A0 =A0 -= 1.289981342=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 1.= 168485730=A0 =A0 =A0 =A0 -2.345213690=A0 =A0 =A0 =A0 0.000000000=0AOXYGEN= =A0 =A0 =A0 8.0=A0 =A0 -2.743831210=A0 =A0 =A0 =A0 -0.269262567=A0 =A0 =A0= =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 -2.579027215=A0 =A0 =A0 =A0= -1.213984095=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 -1.= 856530267=A0 =A0 =A0 =A0 0.102327758=A0 =A0 =A0 =A0 0.000000000=0A$END=0A= =0A=0A=A0=0A---------------------------------------------------------------= ---------------------------------------------------------------=A0=A0=0A`Th= e man who makes no mistakes does not usually make anything.'=0A=A0=A0=A0=A0= =A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0= =A0=A0=A0=A0 Edward John Phelps (1822-1900)=0A-----------------------------= ---------------------------------------------------------------------------= ---------------------- =0AMehdi D. Esrafili, Ph.D.=0AAssistant Professor of= Physical Chemistry=A0=0ACurrent address:=A0Department of Chemistry, =0AFac= ulty of Basic Sciences,University of=0AMaragheh, Iran. =0AE-mail 1:m_esrafi= li : yahoo.com=0AE-mail 2: esrafili : maragheh.ac.ir=0A------------------------= ---------------------------------------------------------------------------= --------------------------- =0A=0A=0A________________________________=0A Fr= om: Bradley Welch bwelch5.:.slu.edu =0ATo: "Esrafi= li, Mehdi D " =0ASent: Wednesday, September = 11, 2013 11:13 PM=0ASubject: CCL: LMOEDA failure=0A =0A=0A=0ASent to CCL by= : "Bradley=A0 Welch" [bwelch5-*-slu.edu]=0ADear all, =0A=0ATo test a larger= system with the LMOEDA scheme in GAMESS I used the benzene-=0Awater dimer = > from the S22 dataset. For some reason the calculation fails in =0Athe super= molecule step before the decompositions begin. As a result, the =0Aenergie= s are massively unrealistic (tens of thousands of hartees). I =0Aattempted = to adjust the scf iterations (see input) to see if that would force =0Aconv= ergence, but that did not work. I also went up to the 6-311G* level, and = =0Atried with ahlrichs TZVP, thinking the basis set was too small, but agai= n the =0Ajob failed at the same part. Here is my input for anyone intereste= d.=0A=0A=0A$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end=0A$basis GB= ASIS=3DN31 NGAUSS=3D6 $end=0A$guess guess=3DHCORE $end=0A$lmoeda matom(1)= =3D12=A0 mcharg(1)=3D0 mmult(1)=3D1 $end=0A$lmoeda matom(2)=3D3 mcharg(2)= =3D0 mmult(2)=3D1 $end=0A$contrl nosym=3D1=A0 $end=0A$system MWORDS=3D100 = $end=0A=0A$data=0ABZ-H20 S22 LMOEDA test=0AC1=0ACARBON=A0 =A0 =A0 6.0=A0 = =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0 =A0 =A0 =A0 -1.207556891= =0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594= =A0 =A0 =A0 =A0 -2.144144625=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942753= =A0 =A0 =A0 =A0 0.750993631=A0 =A0 =A0 =A0 -1.207895407=0AHYDROGEN=A0 =A0 = 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 1.278167803=A0 =A0 =A0 =A0 -2.14= 4054074=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.327289279=A0 =A0 =A0 =A0 1.43= 1867868=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.0914= 65028=A0 =A0 =A0 =A0 2.487139215=A0 =A0 =A0 =A0 0.000000000=0ACARBON=A0 = =A0 =A0 6.0=A0 =A0 =A0 0.477942754=A0 =A0 =A0 =A0 0.750993631=A0 =A0 =A0 = =A0 1.207895407=0AHYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 = =A0 1.278167803=A0 =A0 =A0 =A0 2.144054074=0ACARBON=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=0ACARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.931648311=A0 = =A0 =A0 =A0 -1.289981342=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0= =A0 =A0 =A0 1.168485730=A0 =A0 =A0 =A0 -2.345213690=A0 =A0 =A0 =A0 0.00000= 0000=0AOXYGEN=A0 =A0 =A0 8.0=A0 =A0 -2.743831210=A0 =A0 =A0 =A0 -0.2692625= 67=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 1.0=A0 =A0 -2.579027215= =A0 =A0 =A0 =A0 -1.213984095=A0 =A0 =A0 =A0 0.000000000=0AHYDROGEN=A0 =A0 = 1.0=A0 =A0 -1.856530267=A0 =A0 =A0 =A0 0.102327758=A0 =A0 =A0 =A0 0.0000= 00000=0A$end=0A=0A=0A=0A-=3D This is automatically added to each message by= the mailing script =3D-=0ATo recover the email address of the author of th= e message, please change=0Athe strange characters on the top line to the : = sign. You can also=0A= =0A=0A=0A=A0 =A0 =A0 http:/= /www.ccl.net/cgi-bin/ccl/send_ccl_message=0A=0AE-mail to administrators: CH= EMISTRY-REQUEST : ccl.net or use=0A=A0 =A0 =A0 http://www.ccl.net/cgi-bin/ccl= /send_ccl_message=0A=0A=0A=A0 =A0 =A0 http://www.ccl= .net/chemistry/sub_unsub.shtml=0A=0ABefore posting, check wait time at: htt= p://www.ccl.net=0A=0A=0AConferences: http://se= rver.ccl.net/chemistry/announcements/conferences/=0A=0ASearch Messages: htt= p://www.ccl.net/chemistry/searchccl/index.shtml=0A=0AIf your mail bounces f= rom CCL with 5.7.1 error, check:=0A=A0 =A0 =A0 http://www.ccl.net/spammers.= txt=0A=0A--1989420431-437207088-1378974178=:69245 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Brad= ley;
You may use another algorithm for scf calculations (like DIIS) or m= ay 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 mwor= ds=3D200 $END
 $SCF  SOSCF=3D.F.  DIIS=3D.T.  DAMP= =3D.T.  $END
 $basis GBASIS=3DN31 NGAUSS=3D6 $END
 $gu= ess  guess=3Dhuckel $END
 $lmoeda SUPBAS=3D.T. matom(1)=3D12,3=
 mcharg(1)=3D0,0 mmult(1)=3D1,1 $END
 $data
BZ-H20 S22 = LMOEDA test
C1
CARBON      6.0      0.7= 80147171        -0.609914733       = -1.207556891
HYDROGEN    1.0      0.896191595&= nbsp;       -1.137639594        -2.144144625
CARBON   = ;   6.0      0.477942753        0.= 750993631        -1.207895407
HYDROGEN    = 1.0      0.356964231        1.278167803=         -2.144054074
CARBON      6.0&= nbsp;     0.327289279        1.431867868&nbs= p;       0.000000000
HYDROGEN    1.0  &nb= sp;   0.091465028        2.487139215   =     0.000000000
CARBON      6.0    =   0.477942754        0.750993631    &nb= sp;   1.207895407
HYDROGEN    1.0      0.= 356964231        1.278167803       = ; 2.144054074
CARBON      6.0      0.780147171        -0.609914733      &n= bsp; 1.207556891
HYDROGEN    1.0      0.896191= 595        -1.137639594        2.1= 44144625
CARBON      6.0      0.931648311&= nbsp;       -1.289981342        0.00000= 0000
HYDROGEN    1.0      1.168485730  &nb= sp;     -2.345213690        0.000000000
O= XYGEN      8.0    -2.743831210     = ;   -0.269262567        0.000000000
HYDROGEN&n= bsp;   1.0    -2.579027215        -1.21= 3984095        0.000000000
HYDROGEN    1.= 0    -1.856530267        0.102327758  =       0.000000000
$END


 
-----------------------------------------------------------------= -------------------------------------------------------------  
`The man who makes no mistakes does not usually make anything.'
            = ;            &n= bsp;         Edward John Phelps (18= 22-1900)
---------------------------------------------------------------= ---------------------------------------------------------------
Mehdi D= . Esrafili, Ph.D.
Assistant Professor of Physical Chemistry Current address: Department of Chemistry,
<= font face=3D"times new roman, new york, times, serif" size=3D"4">Faculty of= Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili : yahoo.com
E-mail 2:
esrafili : maragheh.ac.ir
----------------------------------------------------= --------------------------------------------------------------------------<= /font>


From: Bradley Welch bwelch5.:= .slu.edu <owner-chemistry : ccl.net>
To: "Esrafili, Mehdi D " <m_esrafili : yahoo.co= m>
Sent: Wednesday= , September 11, 2013 11:13 PM
Sub= ject: CCL: LMOEDA failure

=0ASent to CCL by: "Bradley  Welch" [bwelch5-*-slu.edu]
Dear all,
To test a larger system with the LMOEDA scheme in GAMESS I used the b= enzene-
water dimer from the S22 dataset. For some reason the calculatio= n fails in
the super molecule step before the decompositions begin. As = a result, the
energies are massively unrealistic (tens of thousands of = hartees). I
attempted to adjust the scf iterations (see input) to see i= f that would force
convergence, but that did not work. I also went up t= o the 6-311G* level, and
tried with ahlrichs TZVP, thinking the basis s= et was too small, but again the
job failed at the same part. Here is my= input for anyone interested.


$contrl DFTTYP=3DB3LYP MAXIT=3D20= 0 runtyp=3Deda $end
$basis GBASIS=3DN31 NGAUSS=3D6 $end
$guess gues= s=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 no= sym=3D1 =20 $end
$system MWORDS=3D100 $end

$data
BZ-H20 S22 LMOEDA test=
C1
CARBON      6.0      0.780147171&nb= sp;       -0.609914733        -1.2075568= 91
HYDROGEN    1.0      0.896191595   = ;     -1.137639594        -2.144144625
CAR= BON      6.0      0.477942753    &n= bsp;   0.750993631        -1.207895407
HYDROGE= N    1.0      0.356964231      &nbs= p; 1.278167803        -2.144054074
CARBON  &nb= sp;   6.0      0.327289279        = 1.431867868        0.000000000
HYDROGEN   = ; 1.0      0.091465028        2.4871392= 15        0.000000000
CARBON      6.0      0.477942754        0.7= 50993631        1.207895407
HYDROGEN    1= .0      0.356964231        1.278167803&= nbsp;       2.144054074
CARBON      6.0&n= bsp;     0.780147171        -0.609914733 = ;       1.207556891
HYDROGEN    1.0  &nbs= p;   0.896191595        -1.137639594    =     2.144144625
CARBON      6.0    &= nbsp; 0.931648311        -1.289981342    &nbs= p;   0.000000000
HYDROGEN    1.0      1.1= 68485730        -2.345213690       = 0.000000000
OXYGEN      8.0    -2.743831210&= nbsp;       -0.269262567       =20 0.000000000
HYDROGEN    1.0    -2.579027215  =       -1.213984095        0.000000000HYDROGEN    1.0    -1.856530267      =   0.102327758        0.000000000
$end


-=3D This is automatically added to each message by the mailing sc= ript =3D-
To recover the email address of the author of the message, ple= ase change
the strange characters on the top line to the : sign. You can= also
E-mai= l to subscribers: CHEMISTRY : ccl.net or use:
      http= ://www.ccl.net/cgi-bin/ccl/send_ccl_message

E-mail to administrators= : CHEMISTRY-REQUEST : ccl.net or use
    &nbs= p; http://www.ccl.net/cgi-bin/ccl/send_ccl_message

Subscribe/Unsub= scribe:
      http://www.ccl.net/chemistry/sub_unsub.sht= ml

Job= : http://www.ccl.net/jobs
Conferences: http://server.ccl.net/chemistry/= announcements/conferences/

Search Messages: http://www.ccl.net/chemi= stry/searchccl/index.shtml

If your mail bounces from CCL with 5.7.1 = error, check:
     



=
--1989420431-437207088-1378974178=:69245--