CCL: Pure DFT functionals and ORCA

I did not well follow your question and answers. If you have not tried SlowConv, may try; otherwise need to adjust your initial geometry.

Good luck.

Yixuan Wang, Ph.D

Associate Professor

Department of Natural Science

Albany State University

Albany, GA 31705

Tel: 229-430-7843

From: owner-chemistry+yixuan.wang==asurams.edu!^!ccl.net [mailto:owner-chemistry+yixuan.wang==asurams.edu!^!ccl.net] On Behalf Of Jason D Acchioli jdacchio:gmail.com
Sent: Monday, September 19, 2011 12:26 PM
To: Wang, Yixuan
Subject: CCL: Pure DFT functionals and ORCA

Hi all,

I tried both NRSCF and AHSCF in ORCA, but I still have SCF problems. I'll try NWChem when I get the chance, but I don't see why this wouldn't work in ORCA. Any more thoughts?

Jason

On Sep 16, 2011, at 2:10 PM, Olexandr Isayev olexandr.isayev#case.edu wrote:

Jason:

DIIS is usually robust enough for most "normal" molecules.
Perhaps, yours is unlucky one, please try NRSCF or AHSCF instead.

Hopefully, this will help,
Olexandr

________________________________
Olexandr Isayev, Ph.D.

Department of Chemistry
Case Western Reserve University
10900 Euclid Avenue
Cleveland, OH 44106-7078 USA

Phone: 769 218-9812
Fax: 216 368-3006

http://olexandrisayev.com

On Fri, Sep 16, 2011 at 10:25, Jason D Acchioli jdacchio[a]gmail.com <owner-chemistry.:.ccl.net> wrote:

Diego, Frank, and John,

Many thanks for your suggestions. I tried Frank's suggestion, and things were going smoothly until about SCF cycle 25, where the wild oscillations again took over. I used the VerySlowConv keyword as well. Any more thoughts?

Jason

On Sep 15, 2011, at 3:38 AM, Frank Neese neese#%#mpi-muelheim.mpg.de wrote:

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,

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

Hello Jason..

I'm missing the ECP for the Pd atoms in the input file you provide us.

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=Pd}' 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..

Diego.

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

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