From owner-chemistry@ccl.net Thu Sep 15 02:59:01 2011 From: "Tobias Schwabe tobba-x-uni-muenster.de" To: CCL Subject: CCL: Question on Charge distribution Gaussian Message-Id: <-45460-110915025717-584-4ckjb7FqCl7d0V3mq66nUQ:server.ccl.net> X-Original-From: Tobias Schwabe Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Thu, 15 Sep 2011 08:56:39 +0200 MIME-Version: 1.0 Sent to CCL by: Tobias Schwabe [tobba-$-uni-muenster.de] Dear Sergio, just two thoughts about your system: a) You have a charge next to an aromatic system. Why shouldn't it be delocalized by resonance effects? b) It is know that some nitrenium molecules with aromatic substituents have a triplet ground state. Have you checked this? Of course, b) is not directly related to your problem. I am just curious... Regards, Tobias From owner-chemistry@ccl.net Thu Sep 15 03:41:00 2011 From: "DIEGOI GOMEZ darkego21(-)yahoo.com" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45461-110915032551-28908-zd5Ei9k+Niz3MufhMLxLzg\a/server.ccl.net> X-Original-From: DIEGOI GOMEZ Content-Type: multipart/alternative; boundary="-786998131-1325027161-1316071542=:90373" Date: Thu, 15 Sep 2011 08:25:42 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: DIEGOI GOMEZ [darkego21|a|yahoo.com] ---786998131-1325027161-1316071542=:90373 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hello Jason..=0A=0AI'm missing the ECP for the Pd atoms in the input file y= ou provide us.=0A=A0=0A=0ATo my knowledge, the def2-TZVP is not an all elec= tron basis set, then you would have to add in your input =A0something like = =A0'ECP{def2-TZVP=3DPd}' to use in ORCA the ECP that the program uses=A0for= this atom=A0by default. Without the ECP you can get a result but probably = (if not surely) it will be wrong!=0A=0ARegards..=0A=0ADiego.=0A=0A=0AHi all= ,=0A>=0A>=0A>I posted the following question on the ORCA forum, but haven't= heard anything (yet), so I'll throw it out here. The output file is below = the message.=A0=0A>=0A>=0A>Jason=0A>=0A>=0A>Hi all,=A0=0A>=0A>I'm trying to= run a single point / TDDFT calc on a metal-organic system. However, the SC= F does not converge after 125 cycles. I've tried the PBE, RPBE, and revPBE = XC functionals, and the same thing happens-I get an oscillating SCF cycle. = The same thing happens when I try the hybrid B3LYP/G functional and the RIJ= COSX approximation. However, if I do a B3LYP/G without the RIJCOSX, converg= ence is fine.=A0=0A>What am I doing wrong? If it is a problem with RI, can = I still use any of PW91 or PBE XC functionals (which, I believe, require au= xiliary basis sets?)? The input is attached as a zip file.=A0=0A>=0A>Thanks= ,=A0=0A>=0A>Jason=0A>=0A>=0A>!RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMO= s Grid5=0A>%output=0A>Print[P_OrbPopMO_M] 1=0A>Print[P_FragPopMO_M] 1=0A>en= d=0A>%rel method ZORA #or IORA=0A>modelpot 1,1,1,1=0A>modeldens rhoZORA=0A>= velit 137.0359895 #speed of light used=0A>end=0A>%tddft nroots 15=0A>maxdim= 64=0A>end=0A>! PAL4=0A>* xyz 0 1=0A>H(1) =A0 =A0 =A0 =A0 -4.56675 =A0 =A0 = =A0 -2.48229 =A0 =A0 =A0 -0.00028=0A>C(1) =A0 =A0 =A0 =A0 -4.57359 =A0 =A0 = =A0 -1.39699 =A0 =A0 =A0 -0.00028=0A>C(1) =A0 =A0 =A0 =A0 -5.77738 =A0 =A0 = =A0 -0.69952 =A0 =A0 =A0 -0.00035=0A>H(1) =A0 =A0 =A0 =A0 -6.71624 =A0 =A0 = =A0 -1.24540 =A0 =A0 =A0 -0.00040=0A>C(1) =A0 =A0 =A0 =A0 -5.77739 =A0 =A0 = =A0 =A00.69938 =A0 =A0 =A0 -0.00034=0A>H(1) =A0 =A0 =A0 =A0 -6.71628 =A0 = =A0 =A0 =A01.24523 =A0 =A0 =A0 -0.00039=0A>C(1) =A0 =A0 =A0 =A0 -4.57363 = =A0 =A0 =A0 =A01.39688 =A0 =A0 =A0 -0.00028=0A>H(1) =A0 =A0 =A0 =A0 -4.5668= 2 =A0 =A0 =A0 =A02.48218 =A0 =A0 =A0 -0.00029=0A>C(1) =A0 =A0 =A0 =A0 -3.34= 414 =A0 =A0 =A0 =A00.71339 =A0 =A0 =A0 -0.00022=0A>C(1) =A0 =A0 =A0 =A0 -2.= 12293 =A0 =A0 =A0 =A01.43662 =A0 =A0 =A0 -0.00018=0A>C(1) =A0 =A0 =A0 =A0 -= 3.34412 =A0 =A0 =A0 -0.71346 =A0 =A0 =A0 -0.00021=0A>C(1) =A0 =A0 =A0 =A0 -= 2.12289 =A0 =A0 =A0 -1.43666 =A0 =A0 =A0 -0.00014=0A>C(1) =A0 =A0 =A0 =A0 -= 1.05872 =A0 =A0 =A0 =A02.02393 =A0 =A0 =A0 -0.00013=0A>C(1) =A0 =A0 =A0 =A0= =A00.16183 =A0 =A0 =A0 =A02.74774 =A0 =A0 =A0 -0.00010=0A>C(1) =A0 =A0 =A0= =A0 -1.05866 =A0 =A0 =A0 -2.02394 =A0 =A0 =A0 -0.00006=0A>C(1) =A0 =A0 =A0= =A0 =A00.16190 =A0 =A0 =A0 -2.74772 =A0 =A0 =A0 -0.00004=0A>C(1) =A0 =A0 = =A0 =A0 =A00.16567 =A0 =A0 =A0 =A04.15310 =A0 =A0 =A0 -0.00038=0A>C(1) =A0 = =A0 =A0 =A0 =A00.16578 =A0 =A0 =A0 -4.15308 =A0 =A0 =A0 -0.00027=0A>H(1) = =A0 =A0 =A0 =A0 -0.78318 =A0 =A0 =A0 -4.67691 =A0 =A0 =A0 -0.00043=0A>C(1) = =A0 =A0 =A0 =A0 =A01.37444 =A0 =A0 =A0 -4.83715 =A0 =A0 =A0 -0.00028=0A>H(1= ) =A0 =A0 =A0 =A0 -0.78331 =A0 =A0 =A0 =A04.67691 =A0 =A0 =A0 -0.00066=0A>C= (1) =A0 =A0 =A0 =A0 1.37431 =A0 =A0 =A0 =A04.83720 =A0 =A0 =A0 -0.00031=0A>= C(1) =A0 =A0 =A0 =A0 =A02.56419 =A0 =A0 =A0 =A04.10860 =A0 =A0 =A0 =A00.000= 02=0A>H(1) =A0 =A0 =A0 =A0 =A01.38849 =A0 =A0 =A0 =A05.92301 =A0 =A0 =A0 -0= .00055=0A>C(1) =A0 =A0 =A0 =A0 =A02.49611 =A0 =A0 =A0 =A02.71947 =A0 =A0 = =A0 =A00.00026=0A>H(1) =A0 =A0 =A0 =A0 =A03.53196 =A0 =A0 =A0 =A04.59786 = =A0 =A0 =A0 =A00.00008=0A>N(1) =A0 =A0 =A0 =A0 =A01.33136 =A0 =A0 =A0 =A02.= 05360 =A0 =A0 =A0 =A00.00019=0A>H(1) =A0 =A0 =A0 =A0 =A03.38890 =A0 =A0 =A0= =A02.10605 =A0 =A0 =A0 =A00.00051=0A>C(1) =A0 =A0 =A0 =A0 =A02.56430 =A0 = =A0 =A0 -4.10851 =A0 =A0 =A0 -0.00008=0A>H(1) =A0 =A0 =A0 =A0 =A01.38865 = =A0 =A0 =A0 -5.92296 =A0 =A0 =A0 -0.00045=0A>C(1) =A0 =A0 =A0 =A0 =A02.4961= 8 =A0 =A0 =A0 -2.71939 =A0 =A0 =A0 =A00.00013=0A>H(1) =A0 =A0 =A0 =A0 =A03.= 53208 =A0 =A0 =A0 -4.59774 =A0 =A0 =A0 -0.00008=0A>N(1) =A0 =A0 =A0 =A0 =A0= 1.33141 =A0 =A0 =A0 -2.05354 =A0 =A0 =A0 =A00.00016=0A>H(1) =A0 =A0 =A0 =A0= =A03.38895 =A0 =A0 =A0 -2.10595 =A0 =A0 =A0 =A00.00028=0A>Pd(2) =A0 =A0 = =A0 =A0 1.33817 =A0 =A0 =A0 -0.00000 =A0 =A0 =A0 =A00.00023 newgto "def2-TZ= VP" "def2-TZVP/J" end=0A>Cl(3) =A0 =A0 =A0 =A0 1.43325 =A0 =A0 =A0 -0.00001= =A0 =A0 =A0 -2.35531=0A>Cl(3) =A0 =A0 =A0 =A0 1.43091 =A0 =A0 =A0 =A00.000= 02 =A0 =A0 =A0 =A02.35584=0A>*=0A>=0A>=0A>=0A>=0A>*************************= ******************=0A>Jason D'Acchioli=0A>Assistant Professor of Chemistry= =0A>University of Wisconsin-Stevens Point=0A>2001 Fourth Avenue=0A>Stevens = Point, WI 54481=0A>http://chemdac.uwsp.edu=0A>=0A>=0A>=0A=0A***************= ****************************=0AJason D'Acchioli=0AAssistant Professor of Ch= emistry=0AUniversity of Wisconsin-Stevens Point=0A2001 Fourth Avenue=0AStev= ens Point, WI 54481=0Ahttp://chemdac.uwsp.edu ---786998131-1325027161-1316071542=:90373 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hello Jason..<= /span>

I'm missing the ECP for the Pd a= toms in the input file you provide us.
 
To my knowledge, the def2-TZVP is not an all electron basi= s set, then you would have to add in your input  something like  = 'ECP{def2-TZVP=3DPd}' to use in ORCA the ECP that the program uses for this atom by default. Without the ECP you can get a result but= probably (if not surely) it will be wrong!

Regards..

<= /div>
Diego.

Hi all,

=09I posted the following question = on the ORCA forum, but haven't heard anything (yet), so I'll throw it out h= ere. The output file is below the message. 

J= ason

Hi all,<= /span> 

I'm trying to run a single point / TDDFT calc on a metal-org= anic system. However, the SCF does not converge after 125 cycles. I've trie= d the PBE, RPBE, and revPBE XC functionals, and the same thing happens-I ge= t an oscillating SCF cycle. The same thing happens when I try the hybrid B3= LYP/G functional and the RIJCOSX approximation. However, if I do a B3LYP/G = without the RIJCOSX, convergence is fine. 
What am I doing wrong? If it is a problem with RI, can I still u= se any of PW91 or PBE XC functionals (which, I believe, require auxiliary b= asis sets?)? The input is attached as a zip file. 

Thanks,<= /span> 

Jason

!RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMOs Gr= id5
%outpu= t
Print[P_OrbPopMO_M] 1
Print[P_FragPopMO_M= ] 1
end
%rel method = ZORA #or IORA
modelpot 1,1,1,1
m= odeldens rhoZORA
velit 137.0359895 #speed of light used
end
%tddft nroots 15
maxdim 64
end
! PAL4
* xyz 0 1
H(1)         -4.56675       -2.4= 8229       -0.00028
C(1)         -4.57359   &= nbsp;   -1.39699       -0.00028
C(1)         = -5.77738       -0.69952       -0.00035=
H(1)        = ; -6.71624       -1.24540       -0.00040
C(1)   &n= bsp;     -5.77739        0.69938    = ;   -0.00034
H(1)         -6.71628       &nbs= p;1.24523       -0.00039
C(1)        = ; -4.57363        1.39688       -0.00028=
H(1) &nbs= p;       -4.56682        2.48218   =     -0.00029
= C(1)         -3.34414      =  0.71339       -0.00022
C(1)        = ; -2.12293        1.43662       -0.00018=
C(1) &nbs= p;       -3.34412       -0.71346    = ;   -0.00021
C(1)         -2.12289       -1.4= 3666       -0.00014
C(1)        = ; -1.05872        2.02393       -0.00013=
C(1) &nbs= p;        0.16183        2.74774 &n= bsp;     -0.00010
C(1)         -1.05866     &= nbsp; -2.02394       -0.00006
C(1)        = ;  0.16190       -2.74772       -0.00004=
C(1) &nbs= p;        0.16567        4.15310 &n= bsp;     -0.00038
C(1)          0.16578   &nb= sp;   -4.15308       -0.00027
<= font class=3D"yiv304978877Apple-style-span" color=3D"#666666" face=3D"Helve= tica, Verdana, sans-serif">H(1)        = ; -0.78318       -4.67691       -0.00043
C(1)   &n= bsp;      1.37444       -4.83715    = ;   -0.00028
H(1)         -0.78331       &nbs= p;4.67691       -0.00066
C(1)        = ; 1.37431        4.83720       -0.00031<= /span>
C(1) &nbs= p;        2.56419        4.10860 &n= bsp;      0.00002
H(1)          1.38849  = ;      5.92301       -0.00055
C(1)        = ;  2.49611        2.71947       &nb= sp;0.00026
H(1)          3.53196        = ;4.59786        0.00008
N(1)          1.= 33136        2.05360        0.00019=
H(1)        = ;  3.38890        2.10605       &nb= sp;0.00051
C(1)          2.56430       -4.10= 851       -0.00008
H(1)          1.38865 &nbs= p;     -5.92296       -0.00045
=
C(1)        = ;  2.49618       -2.71939        0.= 00013
H(1)=          3.53208       -4.59774 &n= bsp;     -0.00008
N(1)          1.33141   &nb= sp;   -2.05354        0.00016
<= div>H(1)        = ;  3.38895       -2.10595        0.= 00028
Pd(2= )         1.33817       -0.00000   =      0.00023 newgto "def2-TZVP" "def2-TZVP/J" end
Cl(3)     =     1.43325       -0.00001       -2= .35531
Cl(3)         1.43091       &nbs= p;0.00002        2.35584
*


=0A*****= **************************************
Jason D'Acchioli
Assistant Pro= fessor of Chemistry
University of Wisconsin-Stevens Point
2001 Fourth= Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu

=0A=0A

=0A******************************************= *
Jason D'Acchioli
Assistant Professor of Chemistry
University of = Wisconsin-Stevens Point
2001 Fourth Avenue
Stevens Point, WI 54481htt= p://chemdac.uwsp.edu

=0A
=0A


=
---786998131-1325027161-1316071542=:90373-- From owner-chemistry@ccl.net Thu Sep 15 04:30:01 2011 From: "Berger Raphael berger]_[chem.helsinki.fi" To: CCL Subject: CCL: GAMESS-US 2010, running example for $lmoeda Message-Id: <-45462-110915041511-15974-g5SBakrImwQCdjFRdYEN5w . server.ccl.net> X-Original-From: Berger Raphael Content-Type: TEXT/PLAIN; format=flowed; charset=US-ASCII Date: Thu, 15 Sep 2011 11:14:53 +0300 (EEST) MIME-Version: 1.0 Sent to CCL by: Berger Raphael [berger%x%chem.helsinki.fi] Dear CCL-Readers, has anyone got a running testjob for the energy decomposition ananlysis "lmoeda" with GAMESS-US? I tried to modify exam28.inp but ran into problems. First IATM hast to be replaced by MATOM, which has a different sytax, then the system settings were to small, finally i got a negative eigenvalue in the overlapp matrix + crash: ...WARNING (SYMORB.SRC)... THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS -1.514048E+01 THERE ARE 4 EIGENVALUES LESS THAN QMTTOL= 1.00E-06 EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE, IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE. THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF MICROHARTREES, DEPENDING ON THE NUMBER OF ORBITALS REMOVED. THE VALUE OF QMTTOL CAN BE CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T DDI Process 1: trapped a segmentation fault (SIGSEGV). Can anybody help? Best regards R. Berger P.S.: At the end I would be interested in an HF monomer, MP2 dimer calculation. How to set these levels for the monomers and dimers separately? From owner-chemistry@ccl.net Thu Sep 15 05:05:00 2011 From: "Frank Neese neese#%#mpi-muelheim.mpg.de" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45463-110915043834-6704-v8h6GpsYiuSSHwf9IwvNZQ(_)server.ccl.net> X-Original-From: Frank Neese Content-Type: multipart/alternative; boundary=Apple-Mail-14-613772880 Date: Thu, 15 Sep 2011 10:38:25 +0200 Mime-Version: 1.0 (Apple Message framework v1084) Sent to CCL by: Frank Neese [neese_._mpi-muelheim.mpg.de] --Apple-Mail-14-613772880 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Dear Diego,=20 That is - in principle - correct,=20 But what Jason should have done is to specify it like:=20 ! RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 The "ZORA" in the input line is important so that ORCA uses the = relativistically recontracted all electron basis sets. Of course, = alternatively one could use ECPs. The rest of the %rel block is just = duplicating defaults and is not necessary.=20 Good luck, FN Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com: > Hello Jason.. >=20 > I'm missing the ECP for the Pd atoms in the input file you provide us. > =20 > To my knowledge, the def2-TZVP is not an all electron basis set, then = you would have to add in your input something like 'ECP{def2-TZVP=3DPd}'= to use in ORCA the ECP that the program uses for this atom by default. = Without the ECP you can get a result but probably (if not surely) it = will be wrong! >=20 > Regards.. >=20 > Diego. >=20 >> Hi all, >>=20 >> I posted the following question on the ORCA forum, but haven't = heard anything (yet), so I'll throw it out here. The output file is = below the message.=20 >>=20 >> Jason >>=20 >> Hi all,=20 >>=20 >> I'm trying to run a single point / TDDFT calc on a metal-organic = system. However, the SCF does not converge after 125 cycles. I've tried = the PBE, RPBE, and revPBE XC functionals, and the same thing happens-I = get an oscillating SCF cycle. The same thing happens when I try the = hybrid B3LYP/G functional and the RIJCOSX approximation. However, if I = do a B3LYP/G without the RIJCOSX, convergence is fine.=20 >> What am I doing wrong? If it is a problem with RI, can I still use = any of PW91 or PBE XC functionals (which, I believe, require auxiliary = basis sets?)? The input is attached as a zip file.=20 >>=20 >> Thanks,=20 >>=20 >> Jason >>=20 >> !RKS PW91 def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 >> %output >> Print[P_OrbPopMO_M] 1 >> Print[P_FragPopMO_M] 1 >> end >> %rel method ZORA #or IORA >> modelpot 1,1,1,1 >> modeldens rhoZORA >> velit 137.0359895 #speed of light used >> end >> %tddft nroots 15 >> maxdim 64 >> end >> ! PAL4 >> * xyz 0 1 >> H(1) -4.56675 -2.48229 -0.00028 >> C(1) -4.57359 -1.39699 -0.00028 >> C(1) -5.77738 -0.69952 -0.00035 >> H(1) -6.71624 -1.24540 -0.00040 >> C(1) -5.77739 0.69938 -0.00034 >> H(1) -6.71628 1.24523 -0.00039 >> C(1) -4.57363 1.39688 -0.00028 >> H(1) -4.56682 2.48218 -0.00029 >> C(1) -3.34414 0.71339 -0.00022 >> C(1) -2.12293 1.43662 -0.00018 >> C(1) -3.34412 -0.71346 -0.00021 >> C(1) -2.12289 -1.43666 -0.00014 >> C(1) -1.05872 2.02393 -0.00013 >> C(1) 0.16183 2.74774 -0.00010 >> C(1) -1.05866 -2.02394 -0.00006 >> C(1) 0.16190 -2.74772 -0.00004 >> C(1) 0.16567 4.15310 -0.00038 >> C(1) 0.16578 -4.15308 -0.00027 >> H(1) -0.78318 -4.67691 -0.00043 >> C(1) 1.37444 -4.83715 -0.00028 >> H(1) -0.78331 4.67691 -0.00066 >> C(1) 1.37431 4.83720 -0.00031 >> C(1) 2.56419 4.10860 0.00002 >> H(1) 1.38849 5.92301 -0.00055 >> C(1) 2.49611 2.71947 0.00026 >> H(1) 3.53196 4.59786 0.00008 >> N(1) 1.33136 2.05360 0.00019 >> H(1) 3.38890 2.10605 0.00051 >> C(1) 2.56430 -4.10851 -0.00008 >> H(1) 1.38865 -5.92296 -0.00045 >> C(1) 2.49618 -2.71939 0.00013 >> H(1) 3.53208 -4.59774 -0.00008 >> N(1) 1.33141 -2.05354 0.00016 >> H(1) 3.38895 -2.10595 0.00028 >> Pd(2) 1.33817 -0.00000 0.00023 newgto = "def2-TZVP" "def2-TZVP/J" end >> Cl(3) 1.43325 -0.00001 -2.35531 >> Cl(3) 1.43091 0.00002 2.35584 >> * >>=20 >>=20 >> ******************************************* >> Jason D'Acchioli >> Assistant Professor of Chemistry >> University of Wisconsin-Stevens Point >> 2001 Fourth Avenue >> Stevens Point, WI 54481 >> http://chemdac.uwsp.edu >>=20 >>=20 >=20 > ******************************************* > Jason D'Acchioli > Assistant Professor of Chemistry > University of Wisconsin-Stevens Point > 2001 Fourth Avenue > Stevens Point, WI 54481 > http://chemdac.uwsp.edu >=20 >=20 >=20 >=20 --Apple-Mail-14-613772880 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii Dear = Diego, 

That is - in principle - = correct, 

But what Jason should have done is to = specify it like: 

! RKS PW91 ZORA def2-SVP = def2-SVP/J TightSCF PrintMOs Grid5

The "ZORA" = in the input line is important so that ORCA uses the relativistically = recontracted all electron basis sets. Of course, alternatively one could = use ECPs. The rest of the %rel block is just duplicating defaults and is = not necessary. 

Good = luck,
FN



=
Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com:

Hello = Jason..




Hi = all,

I posted the following question = on the ORCA forum, but haven't heard anything (yet), so I'll throw it = out here. The output file is below the = message. 

Jason

Hi all, 

I'm trying to run a single point / TDDFT calc on a = metal-organic system. However, the SCF does not converge after 125 = cycles. I've tried the PBE, RPBE, and revPBE XC functionals, and the = same thing happens-I get an oscillating SCF cycle. The same thing = happens when I try the hybrid B3LYP/G functional and the RIJCOSX = approximation. However, if I do a B3LYP/G without the RIJCOSX, = convergence is fine. 
What am I doing wrong? If it is a problem with RI, can I = still use any of PW91 or PBE XC functionals (which, I believe, require = auxiliary basis sets?)? The input is attached as a zip file.

Thanks, 

Jason
!RKS PW91 def2-SVP def2-SVP/J = TightSCF PrintMOs Grid5
%output
Print[P_OrbPopMO_M] = 1
Print[P_FragPopMO_M] = 1
end
%rel method ZORA #or = IORA
modelpot 1,1,1,1
modeldens = rhoZORA
velit 137.0359895 #speed of = light used
end
%tddft nroots = 15
maxdim = 64
end
! = PAL4
* xyz 0 = 1
H(1)       =   -4.56675       -2.48229       = -0.00028
C(1)       =   -4.57359       -1.39699       = -0.00028
C(1)       =   -5.77738       -0.69952       = -0.00035
H(1)       =   -6.71624       -1.24540       = -0.00040
C(1)       =   -5.77739        0.69938       = -0.00034
H(1)       =   -6.71628        1.24523       = -0.00039
C(1)       =   -4.57363        1.39688       = -0.00028
H(1)       =   -4.56682        2.48218       = -0.00029
C(1)       =   -3.34414        0.71339       = -0.00022
C(1)       =   -2.12293        1.43662       = -0.00018
C(1)       =   -3.34412       -0.71346       = -0.00021
C(1)       =   -2.12289       -1.43666       = -0.00014
C(1)       =   -1.05872        2.02393       = -0.00013
C(1)       =    0.16183        2.74774     =   -0.00010
C(1)       =   -1.05866       -2.02394       = -0.00006
C(1)       =    0.16190       -2.74772       = -0.00004
C(1)       =    0.16567        4.15310     =   -0.00038
C(1)       =    0.16578       -4.15308       = -0.00027
H(1)       =   -0.78318       -4.67691       = -0.00043
C(1)       =    1.37444       -4.83715       = -0.00028
H(1)       =   -0.78331        4.67691       = -0.00066
C(1)       =   1.37431        4.83720       = -0.00031
C(1)       =    2.56419        4.10860     =    0.00002
H(1)       =    1.38849        5.92301     =   -0.00055
C(1)       =    2.49611        2.71947     =    0.00026
H(1)       =    3.53196        4.59786     =    0.00008
N(1)       =    1.33136        2.05360     =    0.00019
H(1)       =    3.38890        2.10605     =    0.00051
C(1)       =    2.56430       -4.10851       = -0.00008
H(1)       =    1.38865       -5.92296       = -0.00045
C(1)       =    2.49618       -2.71939       =  0.00013
H(1)       =    3.53208       -4.59774       = -0.00008
N(1)       =    1.33141       -2.05354       =  0.00016
H(1)       =    3.38895       -2.10595       =  0.00028
Pd(2)       =   1.33817       -0.00000       =  0.00023 newgto "def2-TZVP" "def2-TZVP/J" = end
Cl(3)       =   1.43325       -0.00001       = -2.35531
Cl(3)       =   1.43091        0.00002       =  2.35584
*
http://chemdac.uwsp.edu



http://chemdac.uwsp.edu

=



= --Apple-Mail-14-613772880-- From owner-chemistry@ccl.net Thu Sep 15 05:39:00 2011 From: "bonoit dahmani bonoit_10^yahoo.fr" To: CCL Subject: CCL:G: Re : CCL:G: Problem in ONIOM calculations Message-Id: <-45464-110915044356-20669-NqlLObDbIs3EQwL/8R3y5Q() server.ccl.net> X-Original-From: bonoit dahmani Content-Type: multipart/alternative; boundary="1367727389-207465406-1316076227=:40771" Date: Thu, 15 Sep 2011 09:43:47 +0100 (BST) MIME-Version: 1.0 Sent to CCL by: bonoit dahmani [bonoit_10]![yahoo.fr] --1367727389-207465406-1316076227=:40771 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Hi, I think you have a problem when you sauvegard your file in GaussView.=20 Verify if the cartesian coordinate at the bottom of the gaussview, it must = not be checked. Sincerely, Bonoit --- En date de=A0: Mer 14.9.11, Farhan Pasha pashafa(0)yahoo.co.in a =E9crit=A0: De: Farhan Pasha pashafa(0)yahoo.co.in Objet: CCL:G: Problem in ONIOM calculations =C0: "Bonoir, Bonoir " Date: Mercredi 14 septembre 2011, 21h08 Hi I had such problem. Possible solution is to do calculation in first step just DFT and MM and re= do with 3 layer. Infirst calculation include middle layer in MM. If it is not any special case and you calculation allow you to do so I hope= It will work. =A0 Correspondence Address Dr. Syed Farhan Ahmad Pasha --- On Wed, 14/9/11, Krati joshi kjjulie.joshi|*|gmail.com wrote: > From: Krati joshi kjjulie.joshi|*|gmail.com Subject: CCL:G: Problem in ONIOM calculations To: "Pasha, Frahan Ahmad " Date: Wednesday, 14 September, 2011, 5:32 PM Sent to CCL by: "Krati=A0 joshi" [kjjulie.joshi]|[gmail.com] Dear all, =A0 =A0 =A0 =A0=A0=A0I have some problem in ONIOM calculations.i am doing t= hree layer ONIOM calculation. The 3 layers of ONIOM consists of following a= toms- 1.High-Si,4O,3H,Na, with 25 H2O around it-QM(DFT) 2.Middle layer-27H2O molecules-SEM(AM1) 3.Low-28H2O molecules-MM(UFF) I have selected all the layers properly by using gauss view.I am using Gaus= sian 09 for my calculations.After running for a long time say about 6-8 hou= rs my jobs crashes with the following error message- "Error in internal coordinates. error termination via Lnk1e in ../../../l301.exe" I am not able to understand what is the problem with my jobs. If anybody kn= ows anything about it then pls suggest me. it will be of great help to me.T= hanks in advance.=20 > From KRATI JOSHI catalysis Division=20 NCL Pune, India email- kjjulie.joshi-at-gmail.com -=3D This is automatically added to each message by the mailing script =3D-= =A0 =A0 =A0=A0 =A0 =A0Subscribe/Unsubscribe:=20 =A0 =A0 =A0=A0 =A0 =A0--1691852587-329495572-1= 316027282=3D:61888 Content-Type: text/html; charset=3Diso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi
I had such problem.
Possible solutio= n is to do calculation in first step just DFT and MM and redo with 3 layer.= Infirst calculation include middle layer in MM.
If it is not any specia= l case and you calculation allow you to do so I hope It will work.
 = ;

Correspondence Address
Dr. Syed Farhan Ahmad Pasha


--- On Wed, 14/9/11, Krati joshi = kjjulie.joshi|*|gmail.com <owner-chemistry|,|ccl.net> wrot= e:

From: Krati joshi kjjulie.joshi|*|gmail.= com <owner-chemistry|,|ccl.net>
Subject: CCL:G: Problem in ONIOM c= alculations
To: "Pasha, Frahan Ahmad " <pashafa|,|yahoo.co.in= >
Date: Wednesday, 14 September, 2011, 5:32 PM


Sent to CCL by: "Krati  joshi" [kjjulie.joshi]|[gmail.co= m]
Dear all,
         I have some probl= em in ONIOM calculations.i am doing three layer ONIOM calculation. The 3 la= yers of ONIOM consists of following atoms-

1.High-Si,4O,3H,Na, with = 25 H2O around it-QM(DFT)
2.Middle layer-27H2O molecules-SEM(AM1)
3.Lo= w-28H2O molecules-MM(UFF)

I have selected all the layers properly by using gauss view.I am using Gaussian 09 for my calculations.After running f= or a long time say about 6-8 hours my jobs crashes with the following error= message-

"Error in internal coordinates.
error termination via = Lnk1e in ../../../l301.exe"

I am not able to understand what is the = problem with my jobs. If anybody knows anything about it then pls suggest m= e. it will be of great help to me.Thanks in advance.


> From<= br>KRATI JOSHI
catalysis Division
NCL Pune, India
email- kjjulie.= joshi-at-gmail.com



-=3D This is automatically added to each = message by the mailing script =3D-
To recover the email address of the a= uthor of the message, please change
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--1367727389-207465406-1316076227=:40771 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Hi,
I think you have a problem when you sauvegard your file in GaussView. =
Verify if the cartesian coordinate at the bottom of the gaussview, it = must not be checked.
Sincerely,
Bonoit

--- En date de : Mer 14.9.11, Farhan Pasha pasha= fa(0)yahoo.co.in <owner-chemistry[]ccl.net> a =E9crit = :

De: Farhan Pasha pashafa(0)yahoo.co.in <owner-= chemistry[]ccl.net>
Objet: CCL:G: Problem in ONIOM calculations
=C0= : "Bonoir, Bonoir " <bonoit_10[]yahoo.fr>
Date: Mercredi 14 = septembre 2011, 21h08

Hi
I had such problem.
Possible solution is to= do calculation in first step just DFT and MM and redo with 3 layer. Infirs= t calculation include middle layer in MM.
If it is not any special case = and you calculation allow you to do so I hope It will work.
 
Correspondence Address

Dr. Syed Farhan Ahmad Pasha


--- = On Wed, 14/9/11, Krati joshi kjjulie.joshi|*|gmail.com <owner-chemistry|= ,|ccl.net> wrote:

> From: Krati joshi kjjulie.joshi|*|gmail.co= m <owner-chemistry|,|ccl.net>
Subject: CCL:G: Problem in ONIOM cal= culations
To: "Pasha, Frahan Ahmad " <pashafa|,|yahoo.co.in>
Da= te: Wednesday, 14 September, 2011, 5:32 PM


Sent to CCL by: "Krat= i  joshi" [kjjulie.joshi]|[gmail.com]
Dear all,
    &n= bsp;    I have some problem in ONIOM calculations.i am doing= three layer ONIOM calculation. The 3 layers of ONIOM consists of following atoms-

1.High-Si,4O,3H,Na, with 25 H2O around it-QM(DFT)<= BR>2.Middle layer-27H2O molecules-SEM(AM1)
3.Low-28H2O molecules-MM(UFF)=

I have selected all the layers properly by using gauss view.I am us= ing Gaussian 09 for my calculations.After running for a long time say about= 6-8 hours my jobs crashes with the following error message-

"Error = in internal coordinates.
error termination via Lnk1e in ../../../l301.ex= e"

I am not able to understand what is the problem with my jobs. If = anybody knows anything about it then pls suggest me. it will be of great he= lp to me.Thanks in advance.


> From
KRATI JOSHI
catalys= is Division
NCL Pune, India
email- kjjulie.joshi-at-gmail.com


-=3D This is automatically added to each message by the mailing sc= ript =3D-               Job: http://www.ccl.net/jobs      --16918525= 87-329495572-1316027282=3D:61888
Content-Type: text/html; charset=3Diso-= 8859-1
Content-Transfer-Encoding: quoted-printable

<table cell= spacing=3D"0" cellpadding=3D"0" border=3D"0" ><tr><td valign=3D= "top" style=3D"font: inherit;">Hi<br>I had such problem.<br>= Possible solution is to do calculation in first step just DFT and MM and re= do with 3 layer. Infirst calculation include middle layer in MM.<br>I= f it is not any special case and you calculation allow you to do so I hope = It will work.<br>&nbsp;<br><br>Correspondence Address= <br>
Dr. Syed Farhan Ahmad Pasha<br><br><br>--- = On <b>Wed, 14/9/11, Krati joshi kjjulie.joshi|*|gmail.com <i>&a= mp;lt;owner-chemistry|,|ccl.net&gt;</i></b> wrote:<br>= ;<blockquote style=3D"border-left: 2px solid rgb(16, 16, 255); margin-le= ft: 5px; padding-left: 5px;"><br>From: Krati joshi kjjulie.joshi|*|gmail.c= om &lt;owner-chemistry|,|ccl.net&gt;<br>Subject: CCL:G: Probl= em in ONIOM calculations<br>To: "Pasha, Frahan Ahmad " &l= t;pashafa|,|yahoo.co.in&gt;<br>Date: Wednesday, 14 September, 201= 1, 5:32 PM<br><br><div class=3D"plainMail"><br>Sent= to CCL by: "Krati&nbsp; joshi" [kjjulie.joshi]|[gmail.com]<br>De= ar all,<br>&nbsp; &nbsp; &nbsp; &nbsp;&nbsp;&= nbsp;I have some problem in ONIOM calculations.i am doing three layer ONIOM= calculation. The 3 layers of ONIOM consists of following atoms-<br>&= lt;br>1.High-Si,4O,3H,Na, with 25 H2O around it-QM(DFT)<br>2.Middl= e layer-27H2O molecules-SEM(AM1)<br>3.Low-28H2O molecules-MM(UFF)<= br><br> I have selected all the layers properly by
using gauss = view.I am using Gaussian 09 for my calculations.After running for a long time say about 6-8 hours my jobs crashes with the following error mes= sage-<br> <br>"Error in internal coordinates.<br>error te= rmination via Lnk1e in ../../../l301.exe"<br><br>I am not able = to understand what is the problem with my jobs. If anybody knows anything a= bout it then pls suggest me. it will be of great help to me.Thanks in advan= ce. <br><br><br>&gt; From<br>KRATI JOSHI<br&= gt;catalysis Division <br>NCL Pune, India<br>email- kjjulie.jos= hi-at-gmail.com<br><br><br><br>-=3D This is automat= ically 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<br>=<br><br>E-= mail to subscribers: <a ymailto=3D"mailto:CHEMISTRY|,|ccl.net" href=3D"/mc/compose?to=3DCHEMISTRY|,|ccl.net">CHEMISTRY|,|ccl.net</a= > or
use:<br>&nbsp; &nbsp; &nbsp; <a href=3D"ht= tp://www.ccl.net/cgi-bin/ccl/send_ccl_message" target=3D"_blank">ht= tp://www.ccl.net/cgi-bin/ccl/send_ccl_message</a><br><br= >E-mail to administrators: <a ymailto=3D"mailto:CHEMISTRY-REQUEST|,|c= cl.net" href=3D"/mc/compose?to=3DCHEMISTRY-REQUEST|,|ccl.net">CHEMISTRY-= REQUEST|,|ccl.net</a> or use<br>&nbsp; &nbsp; &nbsp= ; <a href=3D"http://www.ccl.net/cgi-bin/ccl/send_ccl_message" targe= t=3D"_blank">http://www.ccl.net/cgi-bin/ccl/send_ccl_message</a&= gt;<br><br<br>&nbsp; &nbsp; &nbsp; <a href=3D= "h= ttp://www.ccl.net/chemistry/sub_unsub.shtml" target=3D"_blank">http://= www.ccl.net/chemistry/sub_unsub.shtml</a><br><br>Befo= re posting, check wait time at: <a href=3D"http://www.ccl.net" target=3D"_blank">http://www.ccl.net</a><br= ><br>Job: <a href=3D"http://www.ccl.net/jobs" target=3D"_blank">http://www.ccl.net/jobs</a> = <br>Conferences: <a href=3D"http://server.ccl.net/chemistry/announcements/conferences/= "
target=3D"_blank">http://server.ccl.net/chemistry/a= nnouncements/conferences/</a><br><br>Search Messages:= <a href=3D"http://www.ccl.net/chemistry/searchccl/index.shtml" = target=3D"_blank">http://www.ccl.net/chemistry/searchccl/index.shtml= </a><br><br>If your mail bounces from CCL with 5.7.1 = error, check:<br>&nbsp; &nbsp; &nbsp; <a href=3D"http://www.ccl.net/s= pammers.txt" target=3D"_blank">http://www.ccl.net/spammers.txt</a><br&= gt;<br>RTFI: <a href=3D"http://www.ccl.net/chemistry/aboutccl/instructions/" targ= et=3D"_blank">http://www.ccl.net/chemistry/aboutccl/instructions/</a><br><br><br></div></blockquote>&l= t;/td></tr></table>
--1367727389-207465406-1316076227=:40771-- From owner-chemistry@ccl.net Thu Sep 15 09:17:00 2011 From: "Alberto Pasamontes alberto.pasamontes[*]shirotafoods.com" To: CCL Subject: CCL: pharmacophore database Message-Id: <-45465-110915082653-14993-Mo6mZM+3VSUDMPpi0b+l2Q*server.ccl.net> X-Original-From: "Alberto Pasamontes" Date: Thu, 15 Sep 2011 08:26:49 -0400 Sent to CCL by: "Alberto Pasamontes" [alberto.pasamontes.:.shirotafoods.com] Dear Colleagues, Anybody knows any 3D pharmacophore database or website with this information? Regards Alberto From owner-chemistry@ccl.net Thu Sep 15 10:46:00 2011 From: "Didier Rognan rognan*unistra.fr" To: CCL Subject: CCL: pharmacophore database Message-Id: <-45466-110915101328-13291-6zhaOP6jbg/PL3KtBdsqUg!=!server.ccl.net> X-Original-From: Didier Rognan Content-Type: multipart/signed; protocol="application/pkcs7-signature"; micalg=sha1; boundary="------------ms030001080603090409010602" Date: Thu, 15 Sep 2011 16:03:02 +0200 MIME-Version: 1.0 Sent to CCL by: Didier Rognan [rognan===unistra.fr] Ceci est un message signC) cryptographiquement au format MIME. --------------ms030001080603090409010602 Content-Type: multipart/alternative; boundary="------------070606030404010901020801" This is a multi-part message in MIME format. --------------070606030404010901020801 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: quoted-printable Le 15/09/2011 14:26, Alberto Pasamontes=20 alberto.pasamontes[*]shirotafoods.com a =E9crit : > Sent to CCL by: "Alberto Pasamontes" [alberto.pasamontes.:.shirotafood= s.com] > Dear Colleagues, > Anybody knows any 3D pharmacophore database or website with this inform= ation? > Regards > Alberto > > > Dear Alberto, We currently maintain a database of ca. 60000 pharmacophores generated=20 > from 8000 druggable protein-ligand complexes, that is easily searchable=20 in Accelrys DiscoveryStudio. Kind regards Didier --=20 *Dr. Didier ROGNAN* Structural Chemogenomics UMR 7200 CNRS-Universit=E9 de Strasbourg LabEx MEDALIS Adress74 route du Rhin, F-67400 ILLKIRCH =09 Tel+33 3 68 85 42 35 +33 3 68 85 42 20 Fax+33 3 68 85 43 10 Emailrognan!^!unistra.fr URLhttp://bioinfo-pharma.u-strasbg.fr --------------070606030404010901020801 Content-Type: multipart/related; boundary="------------090608030500040303060500" --------------090608030500040303060500 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Le 15/09/2011 14:26, Alberto Pasamontes alberto.pasamontes[*]shirotafoods.com a écrit : 
Sent to CCL by: "Alberto  Pasamontes" [alberto.pasam=
ontes.:.shirotafoods.com]
Dear Colleagues,
Anybody knows any 3D pharmacophore database or website with this informat=
ion?
Regards
Alberto
Dear Alberto,

We currently maintain a database of ca. 60000 pharmacophores generated from 8000 druggable protein-ligand complexes, that is easily searchable in Accelrys DiscoveryStudio.

Kind regards


Didier


--
Dr. Didier ROGNAN
Structural Chemogenomics
UMR 7200 CNRS-Université de Strasbourg
LabEx MEDALIS

3D"Adress"74 route du Rhin, F-67400 ILLKIRCH
3D"Tel"+33 3 68 85 42 35
          = ;     +33 3 68 85 42 20		 3D"Fax"+33 3 68 85 43 10
3D"Email"rognan!^!unistra.fr 3D"URL"http://bioinfo-pharma.u-strasbg.fr







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realised that the values of homo and lumo energies changes considerably after I generated my orbitals of .chk file I was wandering why did they change and which of these values are to be considered in order to calculate other parameters regards ZINEB EL ADNANI From owner-chemistry@ccl.net Thu Sep 15 13:49:00 2011 From: "sobereva sobjubao^yahoo.com.cn" To: CCL Subject: CCL:G: Question on Molecular Electrostatic Potential in Gaussian Message-Id: <-45468-110915112533-16158-1XBgQ1P4ALSzCYXs1TVovg#,#server.ccl.net> X-Original-From: sobereva Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Thu, 15 Sep 2011 23:25:13 +0800 (CST) MIME-Version: 1.0 Sent to CCL by: sobereva [sobjubao]|[yahoo.com.cn] Hello The result you get maybe the average positive electrostatic potential in whole space, rather the one on molecular surface (Below I assume that the surface you mentioned is Van Der Waals surface, which is defined by Bader as the isosurface of electron density with isovalue of 0.001). I noted Bulat and coworkers have developed a code named WFA (see J Mol Model (2010) 16:1679), which is aiming for calculating statistical values on molecular surface, this code is most suitable for you, but myself haven't tried it. The same work can also be done by using GsGrid, but the result may not as accurate as WFA. First, generate Gaussian cube files for electrostatic potential and electron density respectively (The grid setting must be identical), and then boot up GsGrid, input following commands (without comments) phenol_density.cub // The cube file for electron density 12 // Function 12 0.001 // Set the isovalue of electron density to 0.001 according to Bader's definition of VDW surface 4 // Set allowed deviation to 4%, that is the points with density within the range of 0.001-4%*0.001 ~ 0.001+4%*0.001 will be regarded as surface points phenol_esp.cub // The cube file for electrostatic potential y // Output positive and negative value separately GsGrid will output all points, points with positive ESP, points with negative ESP to output.txt, output_positive.txt and output_negative.txt respectively. For example you want to calculate the sum of positive ESP on molecular surface, just sum up all values in the four column in output_positive.txt. By the manner shown above, the data in literature can be well reproduced. For example in J Mol Model (2010) 16:1679, the mean of positive ESP on phenol surface is 11.87 kcal/mol, by using GsGrid I get 11.42 kcal/mol. On the second question, since molecular volume is not physically observable, there is no unique way to define the quantity. In Gaussian, "volume" keyword is used to evaluate the volume encompassed by a certain isosurface of electron density, by default the isovalue is set to 0.001, this is maybe the most acceptable definition of molecular Van Der Waals volume in computational chemistry field. Arithmetically, Gaussian use Monte Carlo method to calculate the volume, due to the randomicity of positions of test points, you always get different result between each run. However, the average number of test points per bohr^3 can be controlled by IOp(6/45), the default value is 20 (often too low to generate a reliable result). The larger number you set, the more accurate VDW volume you will get, meanwhile the result fluctuation between multiple runs will be smaller. Best wishes, Tian Lu School of Chemical and Biological Engineering University of Science and Technology Beijing --- On Wed, 9/14/11, Kacper Druzbicki kacper.druzbicki]^[uj.edu.pl wrote: > From: Kacper Druzbicki kacper.druzbicki]^[uj.edu.pl > Subject: CCL:G: Question on Molecular Electrostatic Potential in Gaussian > To: "Lu, Tian " > Date: Wednesday, September 14, 2011, 11:48 PM > > Sent to CCL by: "Kacper  Druzbicki" > [kacper.druzbicki#%#uj.edu.pl] > Dear CCl users, > > I've got a question regarding molecular electrostatic > potential in Gaussian. > I want to get the average value of the positive > electrostatic > potentials on the molecular surface. > > I tried to redo some of the published results and I got > different numbers. > I do not know where I am wrong, but my results differ > significantly. > > In order to calculate the average value of the positive > electrostatic potential I generate Cube file with Gaussian > Cubegen keyword and Potential=SCF keyword, I use npts > corresponding to the number of points per side in the cube > equal to 100^3. > > Next I use gsgrid program (which I strongly recommend btw) > in order to extract the values from the cube. > > http://gsgrid.codeplex.com/releases/view/54499 > > I sum up all the positive values and finaly I divide the > result by the total number of points which are greater than > 0. > To get the results in ev I multiply the value in a.u. by > 27.21 eV. > > Could you tell me please what am I doing wrong? Is the > generated cube connected with the ESP not only at the > surface? How to get such a grid? Any suggestions? > > And I also have the second question. What is the most > reliable way of getting molecular volume in Gaussian in your > opinion? I used Volume keyword, but the results differ > between particular SCF steps. I found an info that the > results fail within 10% in this way. Maybe some SCRF choice > would be more > appropriate? > > Thank you in advance! > > Best wishes, > Casper > > Kacper Drubicki, > Faculty of Chemistry, > Department of Chemical Physics, > Jagiellonian University, > Ingardena Street 3, 30-060 Krakw, Poland > phone: +48 12 6632265 > > > > -= This is automatically added to each message by the > mailing script =- > To recover the email address of the author of the message, > please change > the strange characters on the top line to the /./ sign. You > can also> > E-mail to subscribers: CHEMISTRY/./ccl.net > or use: >      > > E-mail to administrators: CHEMISTRY-REQUEST/./ccl.net > or use >      >      >      > > > From owner-chemistry@ccl.net Thu Sep 15 16:21:00 2011 From: "Johannes Hachmann jh ~~ chemistry.harvard.edu" To: CCL Subject: CCL: homo and lumo energies Message-Id: <-45469-110915161930-23068-HhwaYd9ZzIZ7kyP2+1oKZg{:}server.ccl.net> X-Original-From: "Johannes Hachmann" Content-Language: en-us Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="us-ascii" Date: Thu, 15 Sep 2011 16:19:00 -0400 MIME-Version: 1.0 Sent to CCL by: "Johannes Hachmann" [jh[-]chemistry.harvard.edu] Dear Zineb, I'm not quite sure what you are doing, but if the results of your calculations (i.e., orbital energies) change due to post-processing then there seems to be something wrong. [The exception is if you rotate your orbital space, e.g., if you localize or otherwise transform your orbitals into a new representation.] Best Johannes > -----Original Message----- > From: owner-chemistry+jh388==cornell.edu..ccl.net [mailto:owner- > chemistry+jh388==cornell.edu..ccl.net] On Behalf Of zouzou adnani > zinebeladnani-.-hotmail.com > Sent: Thursday, September 15, 2011 12:33 > To: Hachmann, Johannes > Subject: CCL: homo and lumo energies > > > Sent to CCL by: "zouzou adnani" [zinebeladnani .. hotmail.com] > Hi everyone > I realised that the values of homo and lumo energies changes > considerably after I generated my orbitals of .chk file > I was wandering why did they change and which of these values are to > be considered in order to calculate other parameters > > regards > ZINEB EL ADNANI > > > > -= This is automatically added to each message by the mailing script > =- > To recover the email address of the author of the message, please > change> Conferences: > http://server.ccl.net/chemistry/announcements/conferences/ From owner-chemistry@ccl.net Thu Sep 15 16:55:01 2011 From: "Daniel Coimbra danielfcoimbra_+_gmail.com" To: CCL Subject: CCL: GAMESS-US 2010, running example for $lmoeda Message-Id: <-45470-110915133253-5576-DD2VzE5p9zMAUTrtDwnjBA*o*server.ccl.net> X-Original-From: Daniel Coimbra Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Thu, 15 Sep 2011 14:32:42 -0300 MIME-Version: 1.0 Sent to CCL by: Daniel Coimbra [danielfcoimbra^_^gmail.com] We have successfully used LMOEDA with GAMESS-US in our group. Our practice has been to specify each monomer separately so that it's easy to spot eventual mistakes, as follows: $LMOEDA MATOM(1)=13 MCHARG(1)=+2 MMULT(1)=1 $END $LMOEDA MATOM(2)=32 MCHARG(2)=0 MMULT(2)=1 $END > From the relevant article, "The dispersion energy is derived via a supermolecule approach using size-consistent correlation methods", so I believe it's not possible to obtain MP2 for only one of the fragments, but since the total interaction energy can be naturally separated into HF and dispersion interactions you will have separate values: (from an output) MP2 DISPERSION ENERGY DISP= -0.159355 -100.00 TOTAL INTERACTION ENERGY HF OR DFT E= -0.071437 -44.83 TOTAL INTERACTION ENERGY MP2 E= -0.230792 -144.82 You can find more from GAMESS input description of $LMOEDA (in INPUT.DOC) and from the relevant paper P.Su, H.Li J.Chem.Phys. 131, 014102/1-15(2009) 2011/9/15 Berger Raphael berger]_[chem.helsinki.fi : > > Sent to CCL by: Berger Raphael [berger%x%chem.helsinki.fi] > Dear CCL-Readers, > > has anyone got a running testjob for the energy decomposition ananlysis > "lmoeda" with GAMESS-US? > > I tried to modify exam28.inp but ran into problems. First IATM hast to be > replaced by MATOM, which has a different sytax, then the system settings > were to small, finally i got a negative eigenvalue in the overlapp matrix + > crash: > >  ...WARNING (SYMORB.SRC)... >  THE INPUT BASIS SET CONTAINS APPROXIMATE LINEAR DEPENDENCE. >  THE SMALLEST EIGENVALUE OF THE OVERLAP MATRIX IS  -1.514048E+01 >  THERE ARE    4 EIGENVALUES LESS THAN QMTTOL=  1.00E-06 >  EIGENVECTORS BELOW -QMTTOL- ARE DROPPED FROM THE MO SPACE, >  IN ORDER TO ELIMINATE THE APPROXIMATE LINEAR DEPENDENCE. > >  THIS WILL MOST LIKELY CHANGE THE ENERGY ON THE ORDER OF TENS OF > MICROHARTREES, >  DEPENDING ON THE NUMBER OF ORBITALS REMOVED.  THE VALUE OF QMTTOL CAN BE >  CHANGED IN $CONTRL: JOBS WITH EIGENVALUES BELOW 1.0E-07 PROBABLY WON'T >  DDI Process 1: trapped a segmentation fault (SIGSEGV). > > Can anybody help? > > Best regards >  R. Berger > > P.S.: At the end I would be interested in an HF monomer, MP2 dimer > calculation. How to set these levels for the monomers and dimers separately? > -- Daniel Fernando Coimbra Grupo de Estrutura Eletrônica Molecular Departamento de Química Universidade Federal de Santa Catarina