From owner-chemistry@ccl.net Thu Sep 12 02:15:00 2013 From: "Bradley Welch bwelch5.:.slu.edu" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49160-130912021339-9791-nZPh83krMJWY1PEv6XWyNQ---server.ccl.net> X-Original-From: "Bradley Welch" Date: Thu, 12 Sep 2013 02:13:35 -0400 Sent to CCL by: "Bradley Welch" [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 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 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=B3LYP MAXIT=200 runtyp=eda $end $basis GBASIS=N31 NGAUSS=6 $end $guess guess=HCORE $end $lmoeda matom(1)=12 mcharg(1)=0 mmult(1)=1 $end $lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end $contrl nosym=1 $end $system MWORDS=100 $end $data BZ-H20 S22 LMOEDA test C1 CARBON 6.0 0.780147171 -0.609914733 -1.207556891 HYDROGEN 1.0 0.896191595 -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 0.327289279 1.431867868 0.000000000 HYDROGEN 1.0 0.091465028 2.487139215 0.000000000 CARBON 6.0 0.477942754 0.750993631 1.207895407 HYDROGEN 1.0 0.356964231 1.278167803 2.144054074 CARBON 6.0 0.780147171 -0.609914733 1.207556891 HYDROGEN 1.0 0.896191595 -1.137639594 2.144144625 CARBON 6.0 0.931648311 -1.289981342 0.000000000 HYDROGEN 1.0 1.168485730 -2.345213690 0.000000000 OXYGEN 8.0 -2.743831210 -0.269262567 0.000000000 HYDROGEN 1.0 -2.579027215 -1.213984095 0.000000000 HYDROGEN 1.0 -1.856530267 0.102327758 0.000000000 $end From owner-chemistry@ccl.net Thu Sep 12 04:48:01 2013 From: "Visvaldas K. coyote_v2002::yahoo.com" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49161-130912044637-20843-/kQqxWRPtXBwAsOfnTCXPg##server.ccl.net> X-Original-From: "Visvaldas K." Content-Type: multipart/alternative; boundary="-1514683178-651026993-1378975591=:34392" Date: Thu, 12 Sep 2013 01:46:31 -0700 (PDT) MIME-Version: 1.0 Sent to CCL by: "Visvaldas K." [coyote_v2002..yahoo.com] ---1514683178-651026993-1378975591=:34392 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable I re-ran the test, and it seems the SCF calculation does not converge to a = meaningful energy (for some reason, the energy increases up a lot compared = to the first iteration and doesn't go down during the SCF cycles, you will = probably need to work on the convergence accelerators). However the program= afterwards proceeds to do the LMOEDA calculation with the junk results.=0A= =0ABest regards,=0A=0AVis=0A=0A=0A=0A=0A=0A________________________________= =0A From: Bradley Welch bwelch5.:.slu.edu =0ATo: "= Kairys, Visvaldas " =0ASent: Thursday, Sept= ember 12, 2013 9:13 AM=0ASubject: CCL: LMOEDA failure=0A =0A=0A=0ASent to C= CL by: "Bradley=A0 Welch" [bwelch5-*-slu.edu]=0ADear all, =0A=0ATo test a l= arger system with the LMOEDA scheme in GAMESS I used the benzene-=0Awater d= imer from the S22 dataset. For some reason the calculation fails in =0Athe = super molecule step before the decompositions begin. As a result, the =0Aen= ergies are massively unrealistic (tens of thousands of hartees). I =0Aattem= pted to adjust the scf iterations (see input) to see if that would force = =0Aconvergence, but that did not work. I also went up to the 6-311G* level,= and =0Atried with ahlrichs TZVP, thinking the basis set was too small, but= again the =0Ajob failed at the same part. Here is my input for anyone inte= rested.=0A=0A=0A$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end=0A$bas= is 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 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---1514683178-651026993-1378975591=:34392 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
I re-ran the test, an= d it seems the SCF calculation does not converge to a meaningful energy (fo= r some reason, the energy increases up a lot compared to the first iteratio= n and doesn't go down during the SCF cycles, you will probably need to work= on the convergence accelerators). However the program afterwards proceeds = to do the LMOEDA calculation with the junk results.

Best regards,
Vis



From: Bradley Welch bwel= ch5.:.slu.edu <owner-chemistry**ccl.net>
To: "Kairys, Visvaldas " <coyote_v2002**yahoo.c= om>
Sent: Thursday= , September 12, 2013 9:13 AM
Subj= ect: CCL: LMOEDA failure


Sent to CCL by: "Bradley  Welch" [bwelch5-*-slu.edu= ]
Dear all,

To test a larger system with the LMOEDA scheme in GA= MESS I used the benzene-
water dimer from the S22 dataset. For some reas= on the calculation fails in
the super molecule step before the decompos= itions begin. As a result, the
energies are massively unrealistic (tens= of thousands of hartees). I
attempted to adjust the scf iterations (se= e 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, thi= nking the basis set was too small, but again the
job failed at the same part. Here is my input for anyone interested.


$contrl DFT= TYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end
$basis GBASIS=3DN31 NGAUSS=3D= 6 $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  $end
$system MWORDS=3D100 $end
$data
BZ-H20 S22 LMOEDA test
C1
CARBON      = 6.0      0.780147171        -0.609914733=         -1.207556891
HYDROGEN    1.0 =     0.896191595        -1.137639594  &n= bsp;     -2.144144625
CARBON      6.0  &nb= sp;   0.477942753        0.750993631   =     -1.207895407
HYDROGEN    1.0     = ; 0.356964231        1.278167803      &= nbsp; -2.144054074
CARBON      6.0      0.32728= 9279        1.431867868        0.= 000000000
HYDROGEN    1.0      0.091465028 = ;       2.487139215        0.000000000=
CARBON      6.0      0.477942754  &n= bsp;     0.750993631        1.207895407
= HYDROGEN    1.0      0.356964231    &nbs= p;   1.278167803        2.144054074
CARBON&nb= sp;     6.0      0.780147171      &= nbsp; -0.609914733        1.207556891
HYDROGEN = ;   1.0      0.896191595        -1.= 137639594        2.144144625
CARBON    &n= bsp; 6.0      0.931648311        -1.289981342        0.000000000
HYDROGEN  &nb= sp; 1.0      1.168485730        -2.34521= 3690        0.000000000
OXYGEN      = 8.0    -2.743831210        -0.269262567 = ;       0.000000000
HYDROGEN    1.0  &nbs= p; -2.579027215        -1.213984095     = ;   0.000000000
HYDROGEN    1.0    -1.8565302= 67        0.102327758        0.00= 0000000
$end



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---1514683178-651026993-1378975591=:34392-- 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


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=
--1989420431-437207088-1378974178=:69245-- From owner-chemistry@ccl.net Thu Sep 12 09:03:00 2013 From: "Peter Damian Jarowski p.d.jarowski(!)surrey.ac.uk" To: CCL Subject: CCL:G: Single Set of Orbital Energies from an Unrestricted Calculation Message-Id: <-49163-130912084426-813-uYbbINyfkHbuVuB4TN8kjg _ server.ccl.net> X-Original-From: "Peter Damian Jarowski" Date: Thu, 12 Sep 2013 08:44:25 -0400 Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski[]surrey.ac.uk] Dear CCLers: I have done a number of unrestricted calculations on some ground and excited states and would like to construct a correlation diagram between the various orbitals that are generated. However, there are both alpha and beta orbitals with slightly different energies and I am not sure which to plot, or whether I should simply identify the alpha-beta combinations and average their orbital energies. In other words, is there a systematic way to recombine the separated alpha and beta orbitals to get a single set of orbital energies. I notice already that one can recombine the orbitals in gaussian by simply creating a cube file using MO=XX, rather than AMO= XX or BMO=XX, but what are the energies of these orbitals? My guess is that they are simply averaged? Please let me know if anyone has a theoretical basis for doing so or some algorithm or implementation for getting useful orbital energies for plotting. Best, Peter From owner-chemistry@ccl.net Thu Sep 12 10:35:01 2013 From: "=?ISO-8859-1?Q?Francisco_Nu=F1ez_Zarur?= franuz21|gmail.com" To: CCL Subject: CCL:G: Single Set of Orbital Energies from an Unrestricted Calculation Message-Id: <-49164-130912101632-29164-jbt6CYuR7Vgm6wLysX0uOw^^server.ccl.net> X-Original-From: =?ISO-8859-1?Q?Francisco_Nu=F1ez_Zarur?= Content-Type: multipart/alternative; boundary=047d7b45105e1d680204e63062a0 Date: Thu, 12 Sep 2013 16:16:25 +0200 MIME-Version: 1.0 Sent to CCL by: =?ISO-8859-1?Q?Francisco_Nu=F1ez_Zarur?= [franuz21[]gmail.com] --047d7b45105e1d680204e63062a0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear Peter, there is a software called Aomix which is able to calculate the overlap matrix between alpha- and beta- spin-orbitals. So, you can evaluare the matching degree between of a pair of spin-orbitals. The full package software is not free, but you actually can get a 'light' version of the software from http://www.sg-chem.net/aomix. Regards Dr. Francisco Nu=F1ez Zarur Postdoctoral Researcher Swiss Federal Institute of Technology - ETH Zurich HCI - H127 Wolfgang-Pauli-Strasse 10 CH-8093 Z=FCrich, Switzerland Phone: +41 44 633 4152 2013/9/12 Peter Damian Jarowski p.d.jarowski(!)surrey.ac.uk < owner-chemistry|,|ccl.net> > > Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski[]surrey.ac.uk] > Dear CCLers: > > I have done a number of unrestricted calculations on some ground and > excited states and would like to > construct a correlation diagram between the various orbitals that are > generated. However, there are > both alpha and beta orbitals with slightly different energies and I am no= t > sure which to plot, or whether > I should simply identify the alpha-beta combinations and average their > orbital energies. In other > words, is there a systematic way to recombine the separated alpha and bet= a > orbitals to get a single set > of orbital energies. I notice already that one can recombine the orbitals > in gaussian by simply creating > a cube file using MO=3DXX, rather than AMO=3D XX or BMO=3DXX, but what ar= e the > energies of these > orbitals? My guess is that they are simply averaged? > > Please let me know if anyone has a theoretical basis for doing so or some > algorithm or implementation > for getting useful orbital energies for plotting. > > Best, > > Peter > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --047d7b45105e1d680204e63062a0 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Peter, there is a software called Aomix which is able= to calculate the overlap matrix between alpha- and beta- spin-orbitals. So= , you can evaluare the matching degree between of a pair of spin-orbitals. = The full package software is not free, but you actually can get a 'ligh= t' version of the software from http://www.sg-chem.net/aomix.

Regards

Dr. Francisco Nu=F1ez Zarur
Postdoctoral Resea= rcher
Swiss Federal Institute of Technology -=A0ETH=A0Zurich
HCI - H1= 27
Wolfgang-Pauli-Strasse 10
CH-8093 Z=FCrich, Switzerland
Phone: +41 44 633 4152


2013/9/12 Peter Damian Jarowski p.d.jaro= wski(!)surrey.ac.uk &= lt;owner-chemi= stry|,|ccl.net>

Sent to CCL by: "Peter Damian Jarowski" [p.d.jarowski[]surrey.ac.uk]
Dear CCLers:

I have done a number of unrestricted calculations on some ground and excite= d states and would like to
construct a correlation diagram between the various orbitals that are gener= ated. However, there are
both alpha and beta orbitals with slightly different energies and I am not = sure which to plot, or whether
I should simply identify the alpha-beta combinations and average their orbi= tal energies. In other
words, is there a systematic way to recombine the separated alpha and beta = orbitals to get a single set
of orbital energies. I notice already that one can recombine the orbitals i= n gaussian by simply creating
a cube file using MO=3DXX, rather than AMO=3D XX or BMO=3DXX, but what are = the energies of these
orbitals? My guess is that they are simply averaged?

Please let me know if anyone has a theoretical basis for doing so or some a= lgorithm or implementation
for getting useful orbital energies for plotting.

Best,

Peter



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--047d7b45105e1d680204e63062a0-- From owner-chemistry@ccl.net Thu Sep 12 16:45:00 2013 From: "Johnson III, Russell D. Dr. russell.johnson],[nist.gov" To: CCL Subject: CCL: New version of CCCBDB Message-Id: <-49165-130912163919-30097-4hPUVTgXOF6FXrfBj3gHyA^server.ccl.net> X-Original-From: "Johnson III, Russell D. Dr." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_60550ef1b07748a7b29a8fa6ae3287b7BLUPR09MB056namprd09pro_" Date: Thu, 12 Sep 2013 20:39:09 +0000 MIME-Version: 1.0 Sent to CCL by: "Johnson III, Russell D. Dr." [russell.johnson]|[nist.gov] --_000_60550ef1b07748a7b29a8fa6ae3287b7BLUPR09MB056namprd09pro_ Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable The Computational Chemistry Comparison and Benchmark Database (CCCBDB) has = released version 16 at cccbdb.nist.gov. The CCCBDB is a collection of exper= imental and computed (by quantum methods) ideal-gas thermochemistry for 15= 00 small molecules and atoms. The properties include enthalpy of formation,= vibrational frequencies, geometries, rotational constants and dipole momen= ts. Please send questions or comments to cccbdb===nist.gov. --_000_60550ef1b07748a7b29a8fa6ae3287b7BLUPR09MB056namprd09pro_ Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

The Computational Chemistry Comparison and Benchmark= Database (CCCBDB) has released version 16 at cccbdb.nist.gov. The CCCBDB i= s a collection of experimental and computed (by quantum methods)  idea= l-gas thermochemistry for 1500 small molecules and atoms. The properties include enthalpy of formation, vibrational frequ= encies, geometries, rotational constants and dipole moments. Please send qu= estions or comments to cccbdb===nist.gov.

--_000_60550ef1b07748a7b29a8fa6ae3287b7BLUPR09MB056namprd09pro_-- From owner-chemistry@ccl.net Thu Sep 12 17:20:01 2013 From: "Mukhopadhyay, Sukrit sukrit : chemistry.gatech.edu" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49166-130912151709-18392-Wa+6Kq9LwqWk+KxUFa8bJg _ server.ccl.net> X-Original-From: "Mukhopadhyay, Sukrit" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Thu, 12 Sep 2013 15:17:01 -0400 (EDT) MIME-Version: 1.0 Sent to CCL by: "Mukhopadhyay, Sukrit" [sukrit:chemistry.gatech.edu] Dear Friends, I was trying to use LMOEDA method (as implemented in GAMESS) to do energy decomposition of a dimer which has 164 atoms in total (158 for monomer 1 and 6 for monomer 2). It seems that the memory requirement for these calculations are huge. Is it true that LMOEDA takes significantly large memory than regular SCF calculations. My Input section is as follows; $CONTRL scftyp=rhf runtyp=EDA DFTTYP=B3LYP COORD=UNIQUE ECP=read MAXIT=200 ICHARG=1 MULT=1 $END $SYSTEM mwords=50 memddi=1200 $END $LMOEDA MATOM(1)=105,9 MCHARG(1)=1,0 MMULT(1)=1,1 $end $data TWO MOLECULES EDA C1 Zr 40.0 -0.07413300 -0.00198100 -0.19980200 S 1 .... $END $ECP ... .... $END I get the following error NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 199 TOTAL NUMBER OF MOLECULAR ORBITALS = 971 TOTAL NUMBER OF ATOMIC ORBITALS = 971 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 9787 MWORDS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING WORKSPACE OF SIZE VVOO DDI: trouble creating distributed array! Current number of data servers is 1 so each data server's slice of array [1] is 9390929400 words Add more processors so required total array size 9390929400 words divided by no. of processors (data servers) is less than 2 Gwords= 2147483643 For example, 5 or more data servers... Can anyone help me regarding this issue? thanks, sukrit ----- Original Message ----- > From: "Mehdi Esrafili m_esrafili-x-yahoo.com" To: "Sukrit Mukhopadhyay " Sent: Thursday, September 12, 2013 4:22:58 AM Subject: CCL: LMOEDA failure Dear Bradley; You may use another algorithm for scf calculations (like DIIS) or may use DAMP option to avoid the mentioned error. Try the following input:     $contrl DFTTYP=B3LYP runtyp=eda  MAXIT=200  coord=Unique $END  $system timlim=123456 mwords=200 $END  $SCF  SOSCF=.F.  DIIS=.T.  DAMP=.T.  $END  $basis GBASIS=N31 NGAUSS=6 $END  $guess  guess=huckel $END  $lmoeda SUPBAS=.T. matom(1)=12,3  mcharg(1)=0,0 mmult(1)=1,1 $END  $data BZ-H20 S22 LMOEDA test C1 CARBON      6.0      0.780147171        -0.609914733        -1.207556891 HYDROGEN    1.0      0.896191595        -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      0.327289279        1.431867868        0.000000000 HYDROGEN    1.0      0.091465028        2.487139215        0.000000000 CARBON      6.0      0.477942754        0.750993631        1.207895407 HYDROGEN    1.0      0.356964231        1.278167803        2.144054074 CARBON      6.0      0.780147171        -0.609914733        1.207556891 HYDROGEN    1.0      0.896191595        -1.137639594        2.144144625 CARBON      6.0      0.931648311        -1.289981342        0.000000000 HYDROGEN    1.0      1.168485730        -2.345213690        0.000000000 OXYGEN      8.0    -2.743831210        -0.269262567        0.000000000 HYDROGEN    1.0    -2.579027215        -1.213984095        0.000000000 HYDROGEN    1.0    -1.856530267        0.102327758        0.000000000 $END   ------------------------------------------------------------------------------------------------------------------------------   `The man who makes no mistakes does not usually make anything.'                                   Edward John Phelps (1822-1900) ------------------------------------------------------------------------------------------------------------------------------ Mehdi D. Esrafili, Ph.D. Assistant Professor of Physical Chemistry  Current address: Department of Chemistry, Faculty of Basic Sciences,University of Maragheh, Iran. E-mail 1:m_esrafili=-=yahoo.com E-mail 2: esrafili=-=maragheh.ac.ir ------------------------------------------------------------------------------------------------------------------------------ ________________________________ From: Bradley Welch bwelch5.:.slu.edu To: "Esrafili, Mehdi D " Sent: Wednesday, September 11, 2013 11:13 PM Subject: CCL: LMOEDA failure Sent to CCL by: "Bradley  Welch" [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 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 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=B3LYP MAXIT=200 runtyp=eda $end $basis GBASIS=N31 NGAUSS=6 $end $guess guess=HCORE $end $lmoeda matom(1)=12  mcharg(1)=0 mmult(1)=1 $end $lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end $contrl nosym=1  $end $system MWORDS=100 $end $data BZ-H20 S22 LMOEDA test C1 CARBON      6.0      0.780147171        -0.609914733        -1.207556891 HYDROGEN    1.0      0.896191595        -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      0.327289279        1.431867868        0.000000000 HYDROGEN    1.0      0.091465028        2.487139215        0.000000000 CARBON      6.0      0.477942754        0.750993631        1.207895407 HYDROGEN    1.0      0.356964231        1.278167803        2.144054074 CARBON      6.0      0.780147171        -0.609914733        1.207556891 HYDROGEN    1.0      0.896191595        -1.137639594        2.144144625 CARBON      6.0      0.931648311        -1.289981342        0.000000000 HYDROGEN    1.0      1.168485730        -2.345213690        0.000000000 OXYGEN      8.0    -2.743831210        -0.269262567        0.000000000 HYDROGEN    1.0    -2.579027215        -1.213984095        0.000000000 HYDROGEN    1.0    -1.856530267        0.102327758        0.000000000 $endthe strange characters on the top line to the =-= sign. You can also      E-mail to administrators: CHEMISTRY-REQUEST=-Ìl.net or use                --1989420431-437207088-1378974178=:69245 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear Bradley;
You may use another algorithm for scf calculations (like DIIS) or may use DAMP option to avoid the mentioned error. Try the following input:

  
 $contrl DFTTYP=B3LYP runtyp=eda
 MAXIT=200  coord=Unique $END
 $system timlim=123456 mwords=200 $END
 $SCF  SOSCF=.F.  DIIS=.T.  DAMP=.T.  $END
 $basis GBASIS=N31 NGAUSS=6 $END
 $guess  guess=huckel $END
 $lmoeda SUPBAS=.T. matom(1)=12,3
 mcharg(1)=0,0 mmult(1)=1,1 $END
 $data
BZ-H20 S22 LMOEDA test
C1
CARBON      6.0      0.780147171        -0.609914733        -1.207556891
HYDROGEN    1.0      0.896191595        -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      0.327289279        1.431867868        0.000000000
HYDROGEN    1.0      0.091465028        2.487139215        0.000000000
CARBON      6.0      0.477942754        0.750993631        1.207895407
HYDROGEN    1.0      0.356964231        1.278167803        2.144054074
CARBON      6.0      0.780147171        -0.609914733        1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594        2.144144625
CARBON      6.0      0.931648311        -1.289981342        0.000000000
HYDROGEN    1.0      1.168485730        -2.345213690        0.000000000
OXYGEN      8.0    -2.743831210        -0.269262567        0.000000000
HYDROGEN    1.0    -2.579027215        -1.213984095        0.000000000
HYDROGEN    1.0    -1.856530267        0.102327758        0.000000000
$END


 
------------------------------------------------------------------------------------------------------------------------------  
`The man who makes no mistakes does not usually make anything.'
                                  Edward John Phelps (1822-1900)
------------------------------------------------------------------------------------------------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry 
Current address: Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1: m_esrafili=-=yahoo.com
E-mail 2: esrafili=-=maragheh.ac.ir
------------------------------------------------------------------------------------------------------------------------------

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


Sent to CCL by: "Bradley  Welch" [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 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 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=B3LYP MAXIT=200 runtyp=eda $end
$basis GBASIS=N31 NGAUSS=6 $end
$guess guess=HCORE $end
$lmoeda matom(1)=12  mcharg(1)=0 mmult(1)=1 $end
$lmoeda matom(2)=3 mcharg(2)=0 mmult(2)=1 $end
$contrl nosym=1  $end
$system MWORDS=100 $end

$data
BZ-H20 S22 LMOEDA test
C1
CARBON      6.0      0.780147171        -0.609914733        -1.207556891
HYDROGEN    1.0      0.896191595        -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      0.327289279        1.431867868        0.000000000
HYDROGEN    1.0      0.091465028        2.487139215        0.000000000
CARBON      6.0      0.477942754        0.750993631        1.207895407
HYDROGEN    1.0      0.356964231        1.278167803        2.144054074
CARBON      6.0      0.780147171        -0.609914733        1.207556891
HYDROGEN    1.0      0.896191595        -1.137639594        2.144144625
CARBON      6.0      0.931648311        -1.289981342        0.000000000
HYDROGEN    1.0      1.168485730        -2.345213690        0.000000000
OXYGEN      8.0    -2.743831210        -0.269262567        0.000000000
HYDROGEN    1.0    -2.579027215        -1.213984095        0.000000000
HYDROGEN    1.0    -1.856530267        0.102327758        0.000000000
$end


the strange characters on the top line to the =-= sign. You can also
E-mail to subscribers: CHEMISTRY=-Ìl.net or use:
     

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From owner-chemistry@ccl.net Thu Sep 12 17:55:00 2013 From: "Sukrit Mukhopadhyay sukrit2005 ~ gmail.com" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49167-130912152250-28339-3hQ1sqbLGWEkS64JajNzDQ,server.ccl.net> X-Original-From: "Sukrit Mukhopadhyay" Date: Thu, 12 Sep 2013 15:22:49 -0400 Sent to CCL by: "Sukrit Mukhopadhyay" [sukrit2005=gmail.com] Dear Friends, I was trying to use LMOEDA method (as implemented in GAMESS) to do energy decomposition of a dimer which has 164 atoms in total (158 for monomer 1 and 6 for monomer 2). It seems that the memory requirement for these calculations are huge. Is it true that LMOEDA takes significantly large memory than regular SCF calculations. My Input section is as follows; $CONTRL scftyp=rhf runtyp=EDA DFTTYP=B3LYP COORD=UNIQUE ECP=read MAXIT=200 ICHARG=1 MULT=1 $END $SYSTEM mwords=50 memddi=1200 $END $LMOEDA MATOM(1)=105,9 MCHARG(1)=1,0 MMULT(1)=1,1 $end $data TWO MOLECULES EDA C1 Zr 40.0 -0.07413300 -0.00198100 -0.19980200 S 1 ... $END $ECP .. ... $END I get the following error NUMBER OF CORE MOLECULAR ORBITALS = 0 NUMBER OF OCCUPIED MOLECULAR ORBITALS = 199 TOTAL NUMBER OF MOLECULAR ORBITALS = 971 TOTAL NUMBER OF ATOMIC ORBITALS = 971 THRESHOLD FOR KEEPING TRANSFORMED 2E- INTEGRALS = 1.000E-09 ------------------------------- ------------------------------ DISTRIBUTED DATA TRANSFORMATION PROGRAM WRITTEN BY G. FLETCHER ------------------------------- ------------------------------ THE DISTRIBUTED MEMORY REQUIRED FOR THIS STEP IS MEMDDI= 9787 MWORDS CREATING DISTRIBUTED STORAGE FOR [OCC OCC|OCC OCC] INTEGRALS CREATING WORKSPACE OF SIZE VVOO DDI: trouble creating distributed array! Current number of data servers is 1 so each data server's slice of array [1] is 9390929400 words Add more processors so required total array size 9390929400 words divided by no. of processors (data servers) is less than 2 Gwords= 2147483643 For example, 5 or more data servers... Can anyone help me regarding this issue? thanks, sukrit From owner-chemistry@ccl.net Thu Sep 12 18:30:00 2013 From: "Bradley Welch bwelch5^^slu.edu" To: CCL Subject: CCL: LMOEDA failure Message-Id: <-49168-130912172234-14525-VQuVDNvbAkjrLb6/gfNpGA ~ server.ccl.net> X-Original-From: Bradley Welch Content-Type: multipart/alternative; boundary=20cf30223b136a8f6a04e63655f5 Date: Thu, 12 Sep 2013 16:22:22 -0500 MIME-Version: 1.0 Sent to CCL by: Bradley Welch [bwelch5++slu.edu] --20cf30223b136a8f6a04e63655f5 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable 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 able to scale up to the TZVP level and compare those LMOEDA results to one I saw in a paper. Thanks for the help everyone. My follow up question is it possible to feed in the MOs from a previous calculation for the LMOEDA calculation? On Thu, Sep 12, 2013 at 3:22 AM, Mehdi Esrafili m_esrafili-x-yahoo.com < owner-chemistry]|[ccl.net> wrote: > Dear Bradley; > You may use 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 > $SCF SOSCF=3D.F. DIIS=3D.T. DAMP=3D.T. $END > $basis GBASIS=3DN31 NGAUSS=3D6 $END > $guess 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 0.780147171 -0.609914733 -1.207556891 > HYDROGEN 1.0 0.896191595 -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 0.327289279 1.431867868 0.000000000 > HYDROGEN 1.0 0.091465028 2.487139215 0.000000000 > CARBON 6.0 0.477942754 0.750993631 1.207895407 > HYDROGEN 1.0 0.356964231 1.278167803 2.144054074 > CARBON 6.0 0.780147171 -0.609914733 1.207556891 > HYDROGEN 1.0 0.896191595 -1.137639594 2.144144625 > CARBON 6.0 0.931648311 -1.289981342 0.000000000 > HYDROGEN 1.0 1.168485730 -2.345213690 0.000000000 > OXYGEN 8.0 -2.743831210 -0.269262567 0.000000000 > HYDROGEN 1.0 -2.579027215 -1.213984095 0.000000000 > HYDROGEN 1.0 -1.856530267 0.102327758 0.000000000 > $END > > > > > -------------------------------------------------------------------------= ----------------------------------------------------- > `The man who makes no mistakes does not usually make anything.' > Edward John Phelps (1822-1900) > > -------------------------------------------------------------------------= ----------------------------------------------------- > Mehdi D. Esrafili, Ph.D. > Assistant Professor of Physical Chemistry > Current address: Department of Chemistry, > Faculty of Basic Sciences,University of > Maragheh, Iran. > E-mail 1:m_esrafili-yahoo.com > E-mail 2: esrafili-maragheh.ac.ir > > -------------------------------------------------------------------------= ----------------------------------------------------- > > > ________________________________ > From: Bradley Welch bwelch5.:.slu.edu > To: "Esrafili, Mehdi D " > Sent: Wednesday, September 11, 2013 11:13 PM > Subject: CCL: LMOEDA failure > > > > Sent to CCL by: "Bradley Welch" [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 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 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 GBASIS=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 $end > $system MWORDS=3D100 $end > > $data > BZ-H20 S22 LMOEDA test > C1 > CARBON 6.0 0.780147171 -0.609914733 -1.207556891 > HYDROGEN 1.0 0.896191595 -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 0.327289279 1.431867868 0.000000000 > HYDROGEN 1.0 0.091465028 2.487139215 0.000000000 > CARBON 6.0 0.477942754 0.750993631 1.207895407 > HYDROGEN 1.0 0.356964231 1.278167803 2.144054074 > CARBON 6.0 0.780147171 -0.609914733 1.207556891 > HYDROGEN 1.0 0.896191595 -1.137639594 2.144144625 > CARBON 6.0 0.931648311 -1.289981342 0.000000000 > HYDROGEN 1.0 1.168485730 -2.345213690 0.000000000 > OXYGEN 8.0 -2.743831210 -0.269262567 0.000000000 > HYDROGEN 1.0 -2.579027215 -1.213984095 0.000000000 > HYDROGEN 1.0 -1.856530267 0.102327758 0.000000000 > $end > > > > -=3D This is automatically added to each message by the mailing script = =3D-> the strange characters on the top line to the - sign. You can also> > E-mail to administrators: CHEMISTRY-REQUEST-=CCl.net or use> > --1989420431-437207088-1378974178:69245 > Content-Type: text/html; charsetiso-8859-1 > Content-Transfer-Encoding: quoted-printable > >
font-family:Courier New, courier, monaco, monospace, > sans-serif;font-size:12pt">Dear Bradley;
You may use 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
 $SCF  SOSCF=3D.F.  DIIS=3D.T.  DAMP=3D.T.&nb= sp; > $END
 $basis GBASIS=3DN31 NGAUSS=3D6 $END
 $guess  > 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      0.780147171        > -0.609914733        -1.207556891
HYDROGEN  >   1.0      0.896191595        > -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      > 0.327289279        1.431867868      >   0.000000000
HYDROGEN    1.0      > 0.091465028        2.487139215      >   0.000000000
CARBON      6.0      > 0.477942754        0.750993631      >   1.207895407
HYDROGEN    1.0      > 0.356964231        1.278167803      >   2.144054074
CARBON      6.0      > 0.780147171        -0.609914733      >   1.207556891
HYDROGEN    1.0      > 0.896191595        -1.137639594      >   2.144144625
CARBON      6.0      > 0.931648311        -1.289981342      >   0.000000000
HYDROGEN    1.0      > 1.168485730        -2.345213690      >   0.000000000
OXYGEN      8.0    > -2.743831210        -0.269262567      >   0.000000000
HYDROGEN    1.0    > -2.579027215        -1.213984095      >   0.000000000
HYDROGEN    1.0    > -1.856530267        0.102327758      >   0.000000000
> $END

font-size: 16px; font-family: Courier > New,courier,monaco,monospace,sans-serif; background-color: transparent; > font-style: normal;">
 
face=3D"times new roman, new york, times, serif" > size=3D"4">--------------------------------------------------------------= ----------------------------------------------------------------  = ;
face=3D"times new roman, new york, times, serif" size=3D"4">`The man who = makes > no mistakes does not usually make anything.'
face=3D"times new roman, new york, times, serif" > size=3D"4">          &n= bsp;            = ;           > Edward John Phelps (1822-1900)
roman, new york, times, serif" > size=3D"4">-------------------------------------------------------------= ----------------------------------------------------------------- >
Mehdi D. Esrafili, Ph.D.
new york, times, serif" size=3D"4">Assistant Professor of Physical > Chemistry 
Current address: Department of Chemistry, >
size=3D"4">Faculty of Basic Sciences,University of
face=3D"times new roman, new york, times, serif" size=3D"4">Maragheh, Ira= n. >
helvetica, sans-serif"> york, times, > serif">------------------------------------------------------------------= ------------------------------------------------------------ >

courier, monaco, monospace, sans-serif; font-size: 12pt;">
style=3D"font-family: times new roman, new york, times, serif; font-size: > 12pt;">
> From: Bradley Welch bwelc= h5.:. > slu.edu <owner-chemistry-=CCl.net>
bold;">To: "Esrafili, Mehdi D " <m_esrafili-yahoo.com> >
Sent: Wednesday, > September 11, 2013 11:13 PM
bold;">Subject: CCL: > LMOEDA failure

>
Sent to CCL by: "Bradley  Welch" [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 th= e > calculation fails in
the super molecule step before the decomposition= s > 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 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 GBASIS=3DN31 NGAU= SS=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 $en= d
> $contrl nosym=3D1  > $end
$system MWORDS=3D100 $end

$data
BZ-H20 S22 LMOEDA > test
C1
CARBON      6.0      > 0.780147171        -0.609914733      >   -1.207556891
HYDROGEN    1.0      > 0.896191595        -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      > 0.327289279        1.431867868      >   0.000000000
HYDROGEN    1.0      > 0.091465028        2.487139215      >   0.000000000
CARBON    >   6.0      0.477942754        > 0.750993631        1.207895407
HYDROGEN  >   1.0      0.356964231        > 1.278167803        2.144054074
CARBON  &nbs= p; >   6.0      0.780147171        > -0.609914733        1.207556891
HYDROGEN  >   1.0      0.896191595        > -1.137639594        2.144144625
CARBON  &nbs= p; >   6.0      0.931648311        > -1.289981342        0.000000000
HYDROGEN  >   1.0      1.168485730        > -2.345213690        0.000000000
OXYGEN  &nbs= p; >   8.0    -2.743831210        > -0.269262567        > 0.000000000
HYDROGEN    1.0    -2.579027215 = ; >       -1.213984095        > 0.000000000
HYDROGEN    1.0    -1.856530267 = ; >       0.102327758        > 0.000000000
$end



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--=20 Bradley Welch Saint Louis University Monsanto Hall Room 218 --20cf30223b136a8f6a04e63655f5 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable
I retried the calculation with a combination of Mehdi= 's suggestion (minus the BSSE correction) and using the direct scf algo= rithm. The supermolecule portion finally converged. I was able to scale up = to the TZVP level and compare those LMOEDA results to one I saw in a paper.= Thanks for the help everyone.

My follow up question is it possible to feed in the MOs from a pr= evious calculation for the LMOEDA calculation?


On Thu, Sep 12, 2013 at 3:22 AM= , Mehdi Esrafili m_esrafili-x-yah= oo.com <owner-chemistry]|[ccl.net> wrote:
Dear Bradley;
You may use another algorithm for scf calculations (like DIIS) or may use D= AMP option to avoid the mentioned error. Try the following input:

=A0=A0
=A0$contrl DFTTYP=3DB3LYP runtyp=3Deda
=A0MAXIT=3D200=A0 coord=3DUnique $END
=A0$system timlim=3D123456 mwords=3D200 $END
=A0$SCF=A0 SOSCF=3D.F.=A0 DIIS=3D.T.=A0 DAMP=3D.T.=A0 $END
=A0$basis GBASIS=3DN31 NGAUSS=3D6 $END
=A0$guess=A0 guess=3Dhuckel $END
=A0$lmoeda SUPBAS=3D.T. matom(1)=3D12,3
=A0mcharg(1)=3D0,0 mmult(1)=3D1,1 $END
=A0$data
BZ-H20 S22 LMOEDA test
C1
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0= =A0 =A0 =A0 -1.207556891
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 = =A0 =A0 =A0 -2.144144625
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942753=A0 =A0 =A0 =A0 =A00.750993631= =A0 =A0 =A0 =A0 -1.207895407
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0= =A0 =A0 =A0 -2.144054074
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.327289279=A0 =A0 =A0 =A0 =A01.431867868= =A0 =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.091465028=A0 =A0 =A0 =A0 =A02.487139215=A0= =A0 =A0 =A0 =A00.000000000
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942754=A0 =A0 =A0 =A0 =A00.750993631= =A0 =A0 =A0 =A0 =A01.207895407
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0= =A0 =A0 =A0 =A02.144054074
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0= =A0 =A0 =A0 =A01.207556891
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 = =A0 =A0 =A0 =A02.144144625
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.931648311=A0 =A0 =A0 =A0 -1.289981342=A0= =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 1.168485730=A0 =A0 =A0 =A0 -2.345213690=A0 = =A0 =A0 =A0 =A00.000000000
OXYGEN=A0 =A0 =A0 8.0=A0 =A0 =A0-2.743831210=A0 =A0 =A0 =A0 -0.269262567=A0= =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-2.579027215=A0 =A0 =A0 =A0 -1.213984095=A0 = =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-1.856530267=A0 =A0 =A0 =A0 =A00.102327758=A0= =A0 =A0 =A0 =A00.000000000
$END


=A0
---------------------------------------------------------------------------= ---------------------------------------------------=A0=A0
`The man who makes no mistakes does not usually make anything.'
=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)
---------------------------------------------------------------------------= ---------------------------------------------------
Mehdi D. Esrafili, Ph.D.
Assistant Professor of Physical Chemistry=A0
Current address:=A0Department of Chemistry,
Faculty of Basic Sciences,University of
Maragheh, Iran.
E-mail 1:m_esrafi= li-yahoo.com
E-mail 2: esra= fili-maragheh.ac.ir
---------------------------------------------------------------------------= ---------------------------------------------------


________________________________
=A0From: Bradley Welch bwelch5.:.slu.edu <owner-chemistry-=CCl.net>
To: "Esrafili, Mehdi D " <m_esrafili-yahoo.com>
Sent: Wednesday, September 11, 2013 11:13 PM
Subject: CCL: LMOEDA failure



Sent to CCL by: "Bradley=A0 Welch" [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 fail= s 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 if that would for= ce
convergence, but that did not work. I also went up to the 6-311G* level, an= d
tried with ahlrichs TZVP, thinking the basis set was too small, but again t= he
job failed at the same part. Here is my input for anyone interested.


$contrl DFTTYP=3DB3LYP MAXIT=3D200 runtyp=3Deda $end
$basis GBASIS=3DN31 NGAUSS=3D6 $end
$guess guess=3DHCORE $end
$lmoeda matom(1)=3D12=A0 mcharg(1)=3D0 mmult(1)=3D1 $end
$lmoeda matom(2)=3D3 mcharg(2)=3D0 mmult(2)=3D1 $end
$contrl nosym=3D1=A0 =A0$end
$system MWORDS=3D100 $end

$data
BZ-H20 S22 LMOEDA test
C1
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0= =A0 =A0 =A0 -1.207556891
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 = =A0 =A0 =A0 -2.144144625
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942753=A0 =A0 =A0 =A0 =A00.750993631= =A0 =A0 =A0 =A0 -1.207895407
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0= =A0 =A0 =A0 -2.144054074
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.327289279=A0 =A0 =A0 =A0 =A01.431867868= =A0 =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.091465028=A0 =A0 =A0 =A0 =A02.487139215=A0= =A0 =A0 =A0 =A00.000000000
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.477942754=A0 =A0 =A0 =A0 =A00.750993631= =A0 =A0 =A0 =A0 =A01.207895407
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.356964231=A0 =A0 =A0 =A0 =A01.278167803=A0= =A0 =A0 =A0 =A02.144054074
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.780147171=A0 =A0 =A0 =A0 -0.609914733=A0= =A0 =A0 =A0 =A01.207556891
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 0.896191595=A0 =A0 =A0 =A0 -1.137639594=A0 = =A0 =A0 =A0 =A02.144144625
CARBON=A0 =A0 =A0 6.0=A0 =A0 =A0 0.931648311=A0 =A0 =A0 =A0 -1.289981342=A0= =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0 1.168485730=A0 =A0 =A0 =A0 -2.345213690=A0 = =A0 =A0 =A0 =A00.000000000
OXYGEN=A0 =A0 =A0 8.0=A0 =A0 =A0-2.743831210=A0 =A0 =A0 =A0 -0.269262567=A0= =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-2.579027215=A0 =A0 =A0 =A0 -1.213984095=A0 = =A0 =A0 =A0 =A00.000000000
HYDROGEN=A0 =A0 1.0=A0 =A0 =A0-1.856530267=A0 =A0 =A0 =A0 =A00.102327758=A0= =A0 =A0 =A0 =A00.000000000
$end



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<html><body><div style=3D"color:#000; background-= color:#fff; font-family:Courier New, courier, monaco, monospace, sans-serif= ;font-size:12pt">Dear Bradley;<br>You may use another algorit= hm for scf calculations (like DIIS) or may use DAMP option to avoid the men= tioned error. Try the following input:<br><br>&nbsp;&nb= sp; <br>&nbsp;$contrl DFTTYP=3DB3LYP runtyp=3Deda <br>&= nbsp;MAXIT=3D200&nbsp; coord=3DUnique $END<br>&nbsp;$system t= imlim=3D123456 mwords=3D200 $END<br>&nbsp;$SCF&nbsp; SOSCF=3D= .F.&nbsp; DIIS=3D.T.&nbsp; DAMP=3D.T.&nbsp; $END<br>&= nbsp;$basis GBASIS=3DN31 NGAUSS=3D6 $END<br>&nbsp;$guess&nbsp= ; guess=3Dhuckel $END<br>&nbsp;$lmoeda SUPBAS=3D.T. matom(1)=3D12= ,3<br>&nbsp;mcharg(1)=3D0,0 mmult(1)=3D1,1 $END<br>&nbs= p;$data<br>BZ-H20 S22 LMOEDA test<br>C1<br>CARBON&nbs= p; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.780147171&am= p;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; &nb= sp; &nbsp;
=A0-1.137639594&nbsp; &nbsp; &nbsp; &nbsp= ; -2.144144625<br= >CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nb= sp; 0.477942753&nbsp; &nbsp; &nbsp; &nbsp; =A00.750993631&a= mp;nbsp; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&am= p;nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp= ; &nbsp; &nbsp; &nbsp; =A01.278167803&nbsp; &nbsp; &= ;nbsp; &nbsp; -2.144= 054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &a= mp;nbsp; &nbsp; 0.327289279&nbsp; &nbsp; &nbsp; &nbsp; = =A01.431867868&nbsp; &nbsp; &nbsp; &nbsp; =A00.000000000<= ;br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.= 091465028&nbsp; &nbsp; &nbsp; &nbsp; =A02.487139215&nbs= p; &nbsp; &nbsp; &nbsp; =A00.000000000<br>CARBON&nbsp= ; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&= ;nbsp; &nbsp; &nbsp; &nbsp; =A00.750993631&nbsp; &nbsp;= &nbsp; &nbsp; =A01.207895407<br>HYDROGEN&nbsp; &nbsp= ; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &= ;nbsp; &nbsp; =A01.278167803&nbsp; &nbsp; &nbsp; &nbsp;= =A02.144054074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbs= p; &nbsp; &nbsp;
=A00.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.609914733&= nbsp; &nbsp; &nbsp; &nbsp; =A01.207556891<br>HYDROGEN&= ;nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.896191595&nbsp;= &nbsp; &nbsp; &nbsp; -1.137639594&nbsp; &nbsp; &nb= sp; &nbsp; =A02.144144625<br>CARBON&nbsp; &nbsp; &nbs= p; 6.0&nbsp; &nbsp; &nbsp; 0.931648311&nbsp; &nbsp; &am= p;nbsp; &nbsp; -1.289981342&nbsp; &nbsp; &nbsp; &nbsp; = =A00.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nb= sp; &nbsp; 1.168485730&nbsp; &nbsp; &nbsp; &nbsp; -2.34= 5213690&nbsp; &nbsp; &nbsp; &nbsp; =A00.000000000<br>= OXYGEN&nbsp; &nbsp; &nbsp; 8.0&nbsp; &nbsp; =A0-2.74383= 1210&nbsp; &nbsp; &nbsp; &nbsp; -0.269262567&nbsp; &= ;nbsp; &nbsp; &nbsp; =A00.000000000<br>HYDROGEN&nbsp; &am= p;nbsp; 1.0&nbsp; &nbsp; =A0-2.579027215&nbsp; &nbsp; &= nbsp; &nbsp; -1.213984095&nbsp; &nbsp; &nbsp; &nbsp; = =A00.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nb= sp; =A0-1.856530267&nbsp; &nbsp; &nbsp; &nbsp; =A00.1023277= 58&nbsp; &nbsp; &nbsp; &nbsp; =A00.000000000<br>
=A0$END<div><span><br></span></div><= div style=3D"color: rgb(0, 0, 0); font-size: 16px; font-family: Courie= r New,courier,monaco,monospace,sans-serif; background-color: transparent; f= ont-style: normal;"><br><span></span></div>= <div>&nbsp;</div><div><font face=3D"times new= roman, new york, times, serif" size=3D"4">--------------= ---------------------------------------------------------------------------= -------------------------------------&nbsp;&nbsp;</font></= div><div><font face=3D"times new roman, new york, times, s= erif" size=3D"4">`The man who makes no mistakes does not = usually make anything.'</font></div><div><font fac= e=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"
=A0size=3D"4">------------------------------------------------= ---------------------------------------------------------------------------= --- <br>Mehdi D. Esrafili, Ph.D.</font></div><div>&= lt;font face=3D"times new roman, new york, times, serif" size=3D&= quot;4">Assistant Professor of Physical Chemistry&nbsp;<br&g= t;<b>Current address</b>:&nbsp;Department of Chemistry, <= ;/font></div><div><font face=3D"times new roman, new= york, times, serif" size=3D"4">Faculty of Basic Sciences= ,University of</font></div><div><font face=3D"tim= es new roman, new york, times, serif" size=3D"4">Maragheh= , Iran. </font></div><div><font face=3D"times new= roman, new york, times, serif" size=3D"4">E-mail 1:<f= ont color=3D"#0060bf"> </font><font color=3D"#00= 60bf">m_e= srafili-yahoo.com</font><font color=3D"#0080ff"> = </font><br>E-mail 2: </font><a rel=3D"nofollow&qu= ot; target=3D"_blank" href=3D"mailto:mesrafili-maragheh.ac.ir"><font color= =3D"#0060bf" face=3D"times new roman, new york, times, serif= "
=A0size=3D"4">esrafili-maragheh.ac.ir</font></a></div>= <div><font face=3D"arial, helvetica, sans-serif"><= font size=3D"4"><font face=3D"times new roman, new yor= k, times, serif">--------------------------------------------------= ---------------------------------------------------------------------------= -</font> </font></font></div><div><br>&= lt;/div> =A0<div style=3D"font-family: Courier New, courier, mon= aco, monospace, sans-serif; font-size: 12pt;"> <div style=3D&quo= t;font-family: times new roman, new york, times, serif; font-size: 12pt;&qu= ot;> <div dir=3D"ltr"> <hr size=3D"1"> = =A0<font face=3D"Arial" size=3D"2"> <b><= span style=3D"font-weight:bold;">From:</span></b> = Bradley Welch bwelch5.:.slu.ed= u &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><sp= an style=3D"font-weight: bold;">Sent:</span></b> W= ednesday, September 11, 2013 11:13 PM<br> <b><span style=3D&= quot;font-weight: bold;">Subject:</span></b> CCL:
=A0LMOEDA failure<br> </font> </div> &l= t;div class=3D"y_msg_container"><br>
<br>Sent to CCL by: "Bradley&nbsp; Welch" [bwelch5-*-slu.edu]<br>Dear all, = <br><br>To test a larger system with the LMOEDA scheme in GAMES= S I used the benzene-<br>water dimer from the S22 dataset. For some r= eason the calculation fails in <br>the super molecule step before the= decompositions begin. As a result, the <br>energies are massively un= realistic (tens of thousands of hartees). I <br>attempted to adjust t= he scf iterations (see input) to see if that would force <br>converge= nce, but that did not work. I also went up to the 6-311G* level, and <br= >tried with ahlrichs TZVP, thinking the basis set was too small, but aga= in the <br>job failed at the same part. Here is my input for anyone i= nterested.<br><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 mmult= (2)=3D1 $end<br> $contrl nosym=3D1&nbsp;
=A0$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; &a= mp;nbsp; -1.207556891<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; = &nbsp; &nbsp; 0.896191595&nbsp; &nbsp; &nbsp; &nbsp= ; -1.137639594&nbsp; &nbsp; &nbsp; &nbsp; -2.144144625<b= r>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nbsp; &n= bsp; 0.477942753&nbsp; &nbsp; &nbsp; &nbsp; =A00.750993631&= amp;nbsp; &nbsp; &nbsp; &nbsp; -1.207895407<br>HYDROGEN&a= mp;nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.356964231&nbs= p; &nbsp; &nbsp; &nbsp; =A01.278167803&nbsp; &nbsp; &am= p;nbsp; &nbsp; -2.144054074<br>CARBON&nbsp; &nbsp; &n= bsp; 6.0&nbsp; &nbsp; &nbsp; 0.327289279&nbsp; &nbsp; &= amp;nbsp; &nbsp; =A01.431867868&nbsp; &nbsp; &nbsp; &nb= sp; =A00.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &am= p;nbsp; &nbsp; 0.091465028&nbsp; &nbsp; &nbsp; &nbsp; = =A02.487139215&nbsp; &nbsp; &nbsp; &nbsp; =A00.000000000<= ;br>CARBON&nbsp; &nbsp;
=A0&nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.477942754&nbsp; &am= p;nbsp; &nbsp; &nbsp; =A00.750993631&nbsp; &nbsp; &nbsp= ; &nbsp; =A01.207895407<br>HYDROGEN&nbsp; &nbsp; 1.0&= nbsp; &nbsp; &nbsp; 0.356964231&nbsp; &nbsp; &nbsp; &am= p;nbsp; =A01.278167803&nbsp; &nbsp; &nbsp; &nbsp; =A02.1440= 54074<br>CARBON&nbsp; &nbsp; &nbsp; 6.0&nbsp; &nb= sp; &nbsp; 0.780147171&nbsp; &nbsp; &nbsp; &nbsp; -0.60= 9914733&nbsp; &nbsp; &nbsp; &nbsp; =A01.207556891<br>= HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; &nbsp; 0.8961915= 95&nbsp; &nbsp; &nbsp; &nbsp; -1.137639594&nbsp; &n= bsp; &nbsp; &nbsp; =A02.144144625<br>CARBON&nbsp; &nb= sp; &nbsp; 6.0&nbsp; &nbsp; &nbsp; 0.931648311&nbsp; &a= mp;nbsp; &nbsp; &nbsp; -1.289981342&nbsp; &nbsp; &nbsp;= &nbsp; =A00.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&n= bsp; &nbsp; &nbsp; 1.168485730&nbsp; &nbsp; &nbsp; &= ;nbsp; -2.345213690&nbsp; &nbsp; &nbsp; &nbsp; =A00.0000000= 00<br>OXYGEN&nbsp; &nbsp; &nbsp; 8.0&nbsp; &nbsp;= =A0-2.743831210&nbsp; &nbsp; &nbsp; &nbsp; -0.269262567&am= p;nbsp; &nbsp; &nbsp; &nbsp;
=A00.000000000<br>HYDROGEN&nbsp; &nbsp; 1.0&nbsp; &= amp;nbsp; =A0-2.579027215&nbsp; &nbsp; &nbsp; &nbsp; -1.213= 984095&nbsp; &nbsp; &nbsp; &nbsp; =A00.000000000<br>H= YDROGEN&nbsp; &nbsp; 1.0&nbsp; &nbsp; =A0-1.856530267&n= bsp; &nbsp; &nbsp; &nbsp; =A00.102327758&nbsp; &nbsp; &= amp;nbsp; &nbsp; =A00.000000000<br> $end<br><br><b= r><br>-=3D This is automatically added to each message by the mail= ing 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 t= he - sign. You can also<br<br><br>E-mail to subscribers: <= ;a ymailto=3D"mailto:CHEMISTRY-=CCl.net" href=3D"mailt= o:CHEMISTRY-=CCl.net">CHEMISTRY-=CCl.net</a> or use:<= ;br>&nbsp; &nbsp; &nbsp; http://www.ccl.net/cgi-bin/ccl/s= end_ccl_message<br><br>E-mail to administrators: <a ymai= lto=3D"mailto:CHEMISTRY-REQUEST-= =CCl.net" href=3D&q= uot;mailto:CHEMISTRY-REQUEST-=CC<= a href=3D"http://l.net" target=3D"_blank">l.net">CHEMISTRY-REQU= EST-=CCl.net</a> or use<br>&nbsp; &nbsp; &nbsp; <= ;a
=A0href=3D"http://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.sht= ml<br><br<br><br>Job: http://www.ccl.net/jobs <br>Conferences= : http://server.ccl.net/chemistry/announcements/conferences/<= /a><br><br>Search Messages: http://www.ccl.net/chemistry/= searchccl/index.shtml<br><br>If your mail bounces from CCL = with 5.7.1 error, check:<br>&nbsp; &nbsp; &nbsp;<br>= ;<br<br><br><br><br><br></div> </= div> </div> =A0</div></body></html>



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Bradley Welch
Saint Louis Univer= sity
Monsanto Hall Room 218
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