=09=09=09=09Date: Thu, 15 Sep 2011 08:26:49 -0400 =09=09=09=09Subject: CCL: pharmacophore database =09=09=09=09 =09=09=09=09 =09=09=09=09Sent to CCL by: "Alberto Pasamontes" [alberto.pasamontes.:.shir= otafoods.com] =09=09=09=09Dear Colleagues, =09=09=09=09Anybody knows any 3D pharmacophore database or website with thi= s information? =09=09=09=09Regards =09=09=09=09Alberto =09=09=09=09 =09=09=09=09 =09=09=09=09 =09=09=09=09-=3D This is automatically added to each message by the mailing= script =3D- =09=09=09=09To recover the email address of the author of the message, plea= se change =09=09=09=09the strange characters on the top line to the ~ sign. You can a= lso =09=09=09=09=09=09=09=09 =09=09=09=09=09=09=09=09http://www.ccl.net/cgi-bin/ccl/send_ccl_message =09=09=09=09 =09=09=09=09=09=09=09=09http://www.ccl.net/cgi-bin/ccl/send_ccl_message =09=09=09=09 =09=09=09=09=09=09=09=09http://www.ccl.net/chemistry/sub_unsub.shtml =09=09=09=09 =09=09=09=09=09=09=09=09 =09=09=09=09=09=09=09=09Conferences: http://server.ccl.net/chemistry/announcements/conf= erences/ =09=09=09=09 =09=09=09=09Search Messages: http://www.ccl.net/chemistry/searchccl/index.s= html =09=09=09=09 =09=09=09=09=09=09=09=09http://www.ccl.net/spammers.txt =09=09=09=09 =09=09=09=09=09=09=09=09 =09=09=09=09 =09=09=09 =09=09 =09 ------=_Part_48554_2005531974.1316158245376 Content-Type: text/html Content-Transfer-Encoding: quoted-printable Hello,
You may refer to the follo= wing paper regarding 3D webdatabase of pharmacophore.

=09J. Chem. Inf. Comput. Sci., 2= 002, 42 (2), pp 192=96198

=09DOI: 10.1021/ci010083i

=09 =09=09 =09=09=09 =09=09 =09

=09=09=09=09
=09=09=09=09-- Original Message --
=09=09=09=09From: "Alberto Pasamontes alberto.pasamontes[*]shirotafoods.com= " <owner-chemistry ~ ccl.net>
=09=09=09=09To: "Awati, Prema Mahadev " <prema.a ~ iiserpune.ac.in= >
=09=09=09=09Date: Thu, 15 Sep 2011 08:26:49 -0400
=09=09=09=09Subject: CCL: pharmacophore database
=09=09=09=09
=09=09=09=09
=09=09=09=09Sent to CCL by: "Alberto Pasamontes" [alberto.pasamontes.:.shir= otafoods.com]
=09=09=09=09Dear Colleagues,
=09=09=09=09Anybody knows any 3D pharmacophore database or website with thi= s information?
=09=09=09=09Regards
=09=09=09=09Alberto
=09=09=09=09
=09=09=09=09
=09=09=09=09
=09=09=09=09-=3D This is automatically added to each message by the mailing= script =3D-
=09=09=09=09To recover the email address of the author of the message, plea= se change
=09=09=09=09the strange characters on the top line to the ~ sign. You can a= lso
=09=09=09=09
=09=09=09=09
=09=09=09=09
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------=_Part_48554_2005531974.1316158245376-- From owner-chemistry@ccl.net Fri Sep 16 08:08:00 2011 From: "Rajeev Gangal rajeev.gangal]^[gmail.com" To: CCL Subject: CCL: pharmacophore database Message-Id: <-45472-110916043215-4664-VCjg7WvqRuSdtEA8cdS1Bw\a/server.ccl.net> X-Original-From: Rajeev Gangal Content-Type: multipart/alternative; boundary=0015175ce180ce919204ad0ad3e6 Date: Fri, 16 Sep 2011 14:02:01 +0530 MIME-Version: 1.0 Sent to CCL by: Rajeev Gangal [rajeev.gangal===gmail.com] --0015175ce180ce919204ad0ad3e6 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable You can construct your own pharmacophore database using software like Pharmer and Pharao. regards rajeev gangal On Fri, Sep 16, 2011 at 1:00 PM, Prema Awati prema.a{=3D}iiserpune.ac.in < owner-chemistry : ccl.net> wrote: > Hello, > You may refer to the following paper regarding 3D webdatabase of > pharmacophore. > > J. Chem. Inf. Comput. Sci., 2002, 42 (2), pp 192=96198 > *DOI: *10.1021/ci010083i > > *-- Original Message --* > From: "Alberto Pasamontes alberto.pasamontes[*]shirotafoods.com" > > To: "Awati, Prema Mahadev " > Date: Thu, 15 Sep 2011 08:26:49 -0400 > Subject: CCL: pharmacophore database > > > 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 > > > > -=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> > > > > > --0015175ce180ce919204ad0ad3e6 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable You can construct your own pharmacophore database using software like Pharm= er and Pharao.
regards
rajeev gangal

On Fri, Sep 16, 2011 at 1:00 PM, Prema Awati prema.a{=3D}iiserpune.ac.in <owner-chemistry : ccl.net> wrote:<= br>

Hello,
=A0=A0=A0=A0=A0=A0=A0=A0 You may refer to the following paper regarding 3D = webdatabase of pharmacophore.
=A0

J. Chem. Inf. Comput. Sci., 2002, 42 (2), pp 192=96198

DOI: 10.1021/ci010083i

-- Original Message -- From: "Alberto Pasamontes alberto.pasamontes[*]shirotafoods.com" <owner-che= mistry%%ccl.net>
To: "Awati, Prema Mahadev " <prema.a%%iiserpune.ac.in>
Date: Thu, 15 Sep 2011 08:26:49 -0400
Subject: CCL: pharmacophore database

Sent to CCL by: "Alberto Pasamontes" [alberto.pasamontes.:.shirotafoods.com] Dear Colleagues,
Anybody knows any 3D pharmacophore database or website with this inform= ation?
Regards
Alberto

-=3D This is automatically added to each message by the mailing script = =3D-
To recover the email address of the author of the message, please chang= e
the strange characters on the top line to the %% sign. You can also

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Search Messages: http://www.ccl.net/chemistry/searchccl/index.sht= ml

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--0015175ce180ce919204ad0ad3e6-- From owner-chemistry@ccl.net Fri Sep 16 11:26:00 2011 From: "Jason D Acchioli jdacchio[a]gmail.com" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45473-110916112518-10852-JiY0zo5nwCxzLHvSEkyCHQ__server.ccl.net> X-Original-From: "Jason D'Acchioli" Content-Type: multipart/alternative; boundary="Apple-Mail=_87FFF130-6875-40BB-AA62-C7E0B91F1200" Date: Fri, 16 Sep 2011 10:25:01 -0500 Mime-Version: 1.0 (Apple Message framework v1244.3) Sent to CCL by: "Jason D'Acchioli" [jdacchio*|*gmail.com] --Apple-Mail=_87FFF130-6875-40BB-AA62-C7E0B91F1200 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii 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,=20 >=20 > That is - in principle - correct,=20 >=20 > But what Jason should have done is to specify it like:=20 >=20 > ! RKS PW91 ZORA def2-SVP def2-SVP/J TightSCF PrintMOs Grid5 >=20 > 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 >=20 > Good luck, > FN >=20 >=20 >=20 >=20 > Am 15.09.2011 um 09:25 schrieb DIEGOI GOMEZ darkego21(-)yahoo.com: >=20 >> 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 >=20 ******************************************* 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=_87FFF130-6875-40BB-AA62-C7E0B91F1200 Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=us-ascii 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,
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

=

http://chemdac.uwsp.edu

= --Apple-Mail=_87FFF130-6875-40BB-AA62-C7E0B91F1200-- From owner-chemistry@ccl.net Fri Sep 16 15:13:00 2011 From: "Olexandr Isayev olexandr.isayev#case.edu" To: CCL Subject: CCL: Pure DFT functionals and ORCA Message-Id: <-45474-110916151053-23655-Ts7fJkuPpuvMN/5OmZw3qw*_*server.ccl.net> X-Original-From: Olexandr Isayev Content-Type: multipart/alternative; boundary=90e6ba6e846649b1a104ad13bffb Date: Fri, 16 Sep 2011 14:10:12 -0500 MIME-Version: 1.0 Sent to CCL by: Olexandr Isayev [olexandr.isayev^case.edu] --90e6ba6e846649b1a104ad13bffb Content-Type: text/plain; charset=ISO-8859-1 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.dewrote: > > 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.. > > 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 > > > > > > > ******************************************* > Jason D'Acchioli > Assistant Professor of Chemistry > University of Wisconsin-Stevens Point > 2001 Fourth Avenue > Stevens Point, WI 54481 > http://chemdac.uwsp.edu > > > --90e6ba6e846649b1a104ad13bffb Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Jason:

DIIS is usually robust enough for most "normal" mol= ecules.
Perhaps, yours is unlucky one, please try NRSCF or AHSCF instea= d.

Hopefully, this will help,
Olexandr

________________________________
Olexandr Isayev, Ph.D.
=A0
Depart= ment of Chemistry
Case Western Reserve University
10900 Euclid Avenue=
Cleveland, OH 44106-7078 USA

Phone:=A0=A0 769 218-9812
Fax:= =A0 =A0 =A0=A0 216 368-3006

http://olexandr= isayev.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,

<= /span>Many thanks for your suggestions. I tried Frank's suggestion, and= things were going smoothly until about SCF cycle 25, where the wild oscill= ations again took over. I used the VerySlowConv keyword as well. Any more t= houghts?

Jason

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

Dear Diego,=A0

That is - in principle - correct,=A0
=
But what Jason should have done is to specify it like:=A0

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

The "ZORA" in the input line is important so = that ORCA uses the relativistically recontracted all electron basis sets. O= f course, alternatively one could use ECPs. The rest of the %rel block is j= ust duplicating defaults and is not necessary.=A0

Good luck,
FN

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

Hello Jason..

I'm missing the EC= P for the Pd atoms in the input file you provide us.

=A0
To my knowledge, the def2-TZVP is not an a= ll electron basis set, then you would have to add in your input =A0somethin= g like =A0'ECP{def2-TZVP=3DPd}' to use in ORCA the ECP that the pro= gram uses=A0for this atom=A0by default. Without the ECP you can get = a result but probably (if not surely) it will be wrong!

=

Diego.

Hi all,

I posted the following question on the ORCA forum, but haven&= #39;t heard anything (yet), so I'll throw it out here. The output file = is below the message.=A0

Jason

Hi all,=A0

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 thi= ng happens-I get an oscillating SCF cycle. The same thing happens when I tr= y the hybrid B3LYP/G functional and the RIJCOSX approximation. However, if = I do a B3LYP/G without the RIJCOSX, convergence is fine.=A0
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 bas= is sets?)? The input is attached as a zip file.=A0

Thanks,=A0

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
model= dens rhoZORA
v= elit 137.0359895 #speed of light used

end
%tddft nroots 15

maxdim 64
end

! PAL4
* xyz 0 1

H(1) =A0 =A0 =A0 =A0 -4.56675 =A0= =A0 =A0 -2.48229 =A0 =A0 =A0 -0.00028
C(1) =A0 =A0 =A0 =A0 -4.57359 =A0 =A0 =A0 -1.3969= 9 =A0 =A0 =A0 -0.00028

C(1) =A0 =A0 =A0 =A0 -5.77738 =A0= =A0 =A0 -0.69952 =A0 =A0 =A0 -0.00035
H(1) =A0 =A0 =A0 =A0 -6.71624 =A0 =A0 =A0 -1.2454= 0 =A0 =A0 =A0 -0.00040

C(1) =A0 =A0 =A0 =A0 -5.77739 =A0= =A0 =A0 =A00.69938 =A0 =A0 =A0 -0.00034
H(1) =A0 =A0 =A0 =A0 -6.71628 =A0 =A0 =A0 =A01.2= 4523 =A0 =A0 =A0 -0.00039

C(1) =A0 =A0 =A0 =A0 -4.57363 =A0= =A0 =A0 =A01.39688 =A0 =A0 =A0 -0.00028
H(1) =A0 =A0 =A0 =A0 -4.56682 =A0 =A0 =A0 =A02.4= 8218 =A0 =A0 =A0 -0.00029

C(1) =A0 =A0 =A0 =A0 -3.34414 =A0= =A0 =A0 =A00.71339 =A0 =A0 =A0 -0.00022
C(1) =A0 =A0 =A0 =A0 -2.12293 =A0 =A0 =A0 =A01.4= 3662 =A0 =A0 =A0 -0.00018

C(1) =A0 =A0 =A0 =A0 -3.34412 =A0= =A0 =A0 -0.71346 =A0 =A0 =A0 -0.00021
C(1) =A0 =A0 =A0 =A0 -2.12289 =A0 =A0 =A0 -1.4366= 6 =A0 =A0 =A0 -0.00014

C(1) =A0 =A0 =A0 =A0 -1.05872 =A0= =A0 =A0 =A02.02393 =A0 =A0 =A0 -0.00013
C(1) =A0 =A0 =A0 =A0 =A00.16183 =A0 =A0 =A0 =A02= .74774 =A0 =A0 =A0 -0.00010

C(1) =A0 =A0 =A0 =A0 -1.05866 =A0= =A0 =A0 -2.02394 =A0 =A0 =A0 -0.00006
C(1) =A0 =A0 =A0 =A0 =A00.16190 =A0 =A0 =A0 -2.74= 772 =A0 =A0 =A0 -0.00004

C(1) =A0 =A0 =A0 =A0 =A00.16567 = =A0 =A0 =A0 =A04.15310 =A0 =A0 =A0 -0.00038
C(1) =A0 =A0 =A0 =A0 =A00.16578 =A0 =A0 =A0 -= 4.15308 =A0 =A0 =A0 -0.00027

H(1) =A0 =A0 =A0 =A0 -0.78318 =A0= =A0 =A0 -4.67691 =A0 =A0 =A0 -0.00043
C(1) =A0 =A0 =A0 =A0 =A01.37444 =A0 =A0 =A0 -4.83= 715 =A0 =A0 =A0 -0.00028

H(1) =A0 =A0 =A0 =A0 -0.78331 =A0= =A0 =A0 =A04.67691 =A0 =A0 =A0 -0.00066
C(1) =A0 =A0 =A0 =A0 1.37431 =A0 =A0 =A0 =A04.83= 720 =A0 =A0 =A0 -0.00031

C(1) =A0 =A0 =A0 =A0 =A02.56419 = =A0 =A0 =A0 =A04.10860 =A0 =A0 =A0 =A00.00002
H(1) =A0 =A0 =A0 =A0 =A01.38849 =A0 =A0 =A0= =A05.92301 =A0 =A0 =A0 -0.00055

C(1) =A0 =A0 =A0 =A0 =A02.49611 = =A0 =A0 =A0 =A02.71947 =A0 =A0 =A0 =A00.00026
H(1) =A0 =A0 =A0 =A0 =A03.53196 =A0 =A0 =A0= =A04.59786 =A0 =A0 =A0 =A00.00008

N(1) =A0 =A0 =A0 =A0 =A01.33136 = =A0 =A0 =A0 =A02.05360 =A0 =A0 =A0 =A00.00019
H(1) =A0 =A0 =A0 =A0 =A03.38890 =A0 =A0 =A0= =A02.10605 =A0 =A0 =A0 =A00.00051

C(1) =A0 =A0 =A0 =A0 =A02.56430 = =A0 =A0 =A0 -4.10851 =A0 =A0 =A0 -0.00008
H(1) =A0 =A0 =A0 =A0 =A01.38865 =A0 =A0 =A0 -5.= 92296 =A0 =A0 =A0 -0.00045

C(1) =A0 =A0 =A0 =A0 =A02.49618 = =A0 =A0 =A0 -2.71939 =A0 =A0 =A0 =A00.00013
H(1) =A0 =A0 =A0 =A0 =A03.53208 =A0 =A0 =A0 -= 4.59774 =A0 =A0 =A0 -0.00008

N(1) =A0 =A0 =A0 =A0 =A01.33141 = =A0 =A0 =A0 -2.05354 =A0 =A0 =A0 =A00.00016
H(1) =A0 =A0 =A0 =A0 =A03.38895 =A0 =A0 =A0 -= 2.10595 =A0 =A0 =A0 =A00.00028

Pd(2) =A0 =A0 =A0 =A0 1.33817 =A0= =A0 =A0 -0.00000 =A0 =A0 =A0 =A00.00023 newgto "def2-TZVP" "= ;def2-TZVP/J" end

Cl(3) =A0 =A0 =A0 =A0 1.43325 =A0= =A0 =A0 -0.00001 =A0 =A0 =A0 -2.35531
Cl(3) =A0 =A0 =A0 =A0 1.43091 =A0 =A0 =A0 =A00.00= 002 =A0 =A0 =A0 =A02.35584

*

*******************************************
Jason D'Acchioli
Assi= stant Professor of Chemistry
University of Wisconsin-Stevens Point
20= 01 Fourth Avenue
Stevens Point, WI 54481
http://chemdac.uwsp.edu

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

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

--90e6ba6e846649b1a104ad13bffb--