From owner-chemistry ^%at%^ ccl.net Wed Sep 14 11:55:01 2011 From: "Jason D Acchioli jdacchio]_[gmail.com" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45449-110914115342-13799-EyKEL0Uy92B9fDZaKfwoew]^[server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary="Apple-Mail=_FCE411C8-5F0A-458F-8394-75CD28AAE3EC" Date: Wed, 14 Sep 2011 10:53:22 -0500 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: "Jason D'Acchioli" [jdacchio()gmail.com] --Apple-Mail=_FCE411C8-5F0A-458F-8394-75CD28AAE3EC Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii 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.=20 Jason Hi all,=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 Thanks,=20 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 * ******************************************* Jason D'Acchioli Assistant Professor of Chemistry University of Wisconsin-Stevens Point 2001 Fourth Avenue Stevens Point, WI 54481 http://chemdac.uwsp.edu --Apple-Mail=_FCE411C8-5F0A-458F-8394-75CD28AAE3EC Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii 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. 

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
*


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


= --Apple-Mail=_FCE411C8-5F0A-458F-8394-75CD28AAE3EC--