CCL: Pure DFT functionals and ORCA

["Jason D'Acchioli" <jdacchio_+_gmail.com>]

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

*

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