From owner-chemistry@ccl.net Tue Dec 19 02:24:00 2017 From: "Andreas Klamt klamt]^[cosmologic.de" To: CCL Subject: CCL: Please join these Computational Science groups on Facebook and LinkedI Message-Id: <-53094-171219013003-26036-mbGFjxCMcJOnxvsmN4mOFQ__server.ccl.net> X-Original-From: Andreas Klamt Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 19 Dec 2017 07:29:54 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt*_*cosmologic.de] Are these groups separate groups or mirror images? Two separate groups would be a desaster. I see with sad eyes that CCL seems to be fading out. Where is the advantage of these social media over our CCL? And one thingis clear: I will never use it on Facebook. LinkedIn seems o.k. to me. Andreas Am 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gmail.com: > Sent to CCL by: "Gabriele Mogni" [gabriele.mogni,+,gmail.com] > Dear CCL.net community members, > > Please join my Computational Science social network groups on Facebook and LinkedIn: > > https://www.facebook.com/groups/compscieng/ > > https://www.linkedin.com/groups/13506531 > > These groups have grown a lot since last year and they now include many interesting announcements on conferences, job offers, codes, news articles and much more material which is relevant to all branches of computational science and engineering, including of course computational chemistry. > > Many thanks for your support, and Merry Christmas to you all! > > Dr. Gabriele Mogni (UPMC, Paris, France)> > > -- Join us at the 5th-COSMO-RS-Symposium March 2018 Details at www.cosmologic.de/symposium_2018.html -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt:+:cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Tue Dec 19 02:58:01 2017 From: "Andreas Klamt klamt|a|cosmologic.de" To: CCL Subject: CCL: Please join these Computational Science groups on Facebook and LinkedI Message-Id: <-53095-171219013402-26403-PCFf1l9MLlz1wLVHiHpC2Q:server.ccl.net> X-Original-From: Andreas Klamt Content-Language: de-DE Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 19 Dec 2017 07:33:52 +0100 MIME-Version: 1.0 Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de] ... oops, and even more, I see that your group is different from the LinkedIn group Computational Chemistry https://www.linkedin.com/groups/1117927 What a pity!!! Andreas Am 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gmail.com: > Sent to CCL by: "Gabriele Mogni" [gabriele.mogni,+,gmail.com] > Dear CCL.net community members, > > Please join my Computational Science social network groups on Facebook and LinkedIn: > > https://www.facebook.com/groups/compscieng/ > > https://www.linkedin.com/groups/13506531 > > These groups have grown a lot since last year and they now include many interesting announcements on conferences, job offers, codes, news articles and much more material which is relevant to all branches of computational science and engineering, including of course computational chemistry. > > Many thanks for your support, and Merry Christmas to you all! > > Dr. Gabriele Mogni (UPMC, Paris, France)> > > -- Join us at the 5th-COSMO-RS-Symposium March 2018 Details at www.cosmologic.de/symposium_2018.html -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Geschäftsführer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone +49-2171-731681 fax +49-2171-731689 e-mail klamt::cosmologic.de web www.cosmologic.de [University address: Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt From owner-chemistry@ccl.net Tue Dec 19 08:34:00 2017 From: "Guzman, Francisco fg58%njit.edu" To: CCL Subject: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian Message-Id: <-53096-171219082008-23177-qcxJvpiPKK+T3Fu2BFThsw#,#server.ccl.net> X-Original-From: "Guzman, Francisco" Content-Type: multipart/alternative; boundary="001a113ec860fae4be0560b152bc" Date: Tue, 19 Dec 2017 08:20:00 -0500 MIME-Version: 1.0 Sent to CCL by: "Guzman, Francisco" [fg58%njit.edu] --001a113ec860fae4be0560b152bc Content-Type: text/plain; charset="UTF-8" What are the errors? It's also unclear what you are trying to do. Are you trying to do a relaxed scan (PES), rigid scan, or just optimize? If it's a relaxed scan, then opt=modredundant is required. I believe for any modredundant job Gaussian internally optimizes with a z-matrix only. Something along the lines of forcing the job to optimize using cartesian coordinates, opt=(modredudant, cartersian), will not work. For a rigid scan (molecule is frozen except bond/angle/dihedral of interest) use the "scan" keyword followed by specifying in the z-matrix which angle/bond/dihedral of interest is to be scanned. Scan also requires the use of a z-matrix. I've had many many issues with linear angles myself. If it's just an optimization, inserting a dummy atom works just fine. However, for a PES it seems to me that the dummy atom is only considered in the first step of your scan and is subsequently discarded. Hence, if a linear angle appears at any place during the scan, my calculations tend to terminate with something along the lines of error L9999, "Error linear angle in bend". Maybe try another program if this is an issue. NWCHEM could work. On Mon, Dec 18, 2017 at 9:34 AM, Grigoriy Zhurko reg_zhurko|| chemcraftprog.com wrote: > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko]~[chemcraftprog.com] > Hello, > > I need to perform a PES scan in Gaussian, so that the distance between an > atom and the center between two other atoms will be scanned. > When I need to simply scan an iteratomic distance, I use > OPT(MODREDUNDANT). But in current case I have to use a z-matrix and add a > dummy atom (the center between two real atoms). > It is possible to use only Z-matrix for this job, but the result becomes > rather bad: the optimization starts with evident bugs (probably because > this geometry has rings). > I tried to combine the Z-matrix with the Cartesians. I created the > following input file: > > %NPROCSHARED=3 > #P uwB97XD/6-31G(D,P) OPT(Z-Matrix,LOOSE) > NOSYMM > > Silicon > > 0 1 > X > N 1 R12 > X 1 1.400000 2 90.000000 > N 1 R12 3 90.000000 2 180.000000 > N 1 R15 2 A215 3 -90.000000 > N 1 R16 3 A316 5 D5316 > Zn 1 R17 2 A217 5 -D5217 > 6 0.000000000 2.863016000 1.101006000 > 6 0.000000000 2.425840000 2.425840000 > 6 0.000000000 1.101006000 2.863016000 > 1 0.000000000 3.193595000 3.193595000 > 6 0.000000000 2.863016000 -1.101006000 > 6 0.000000000 2.425840000 -2.425840000 > 6 0.000000000 1.101006000 -2.863016000 > 1 0.000000000 3.193595000 -3.193595000 > 6 0.000000000 -1.101006000 -2.863016000 > 6 0.000000000 -2.425840000 -2.425840000 > 6 0.000000000 -2.863016000 -1.101006000 > 1 0.000000000 -3.193595000 -3.193595000 > 6 0.000000000 -2.863016000 1.101006000 > 6 0.000000000 -2.425840000 2.425840000 > 6 0.000000000 -1.101006000 2.863016000 > 1 0.000000000 -3.193595000 3.193595000 > 6 0.000000000 -4.245855000 0.681548000 > 6 0.000000000 -4.245855000 -0.681548000 > 6 0.000000000 -0.681548000 -4.245855000 > 6 0.000000000 0.681548000 -4.245855000 > 6 0.000000000 -0.681548000 4.245855000 > 6 0.000000000 0.681548000 4.245855000 > 6 0.000000000 4.245855000 0.681548000 > 6 0.000000000 4.245855000 -0.681548000 > 1 0.000000000 -5.096481000 1.350466000 > 1 0.000000000 -5.096481000 -1.350466000 > 1 0.000000000 -1.350466000 -5.096481000 > 1 0.000000000 1.350466000 -5.096481000 > 1 0.000000000 5.096481000 -1.350466000 > 1 0.000000000 5.096481000 1.350466000 > 1 0.000000000 -1.350466000 5.096481000 > 1 0.000000000 1.350466000 5.096481000 > Variables: > R12 = 2.04198300 > R15 = 2.04198300 > A215 = 90.00000000 > R16 = 2.04198300 > A316 = 90.00000000 > D5316 = 180.00000000 > A217 = 90.00000000 > D5217 = 90.00000000 > constants > R17 = 0.40000000 s 20 0.2 > > This job constructs a valid geometry, the optimization starts, but it > starts incorrectly: during the optimization, only the Z-matrix parameters > are varied, while the coordinates of most atoms are fixed. Can I do > something to make Gaussian optimize these atomic coordinates as well?> > > -- Francisco Guzman PhD Candidate Otto H. York Department of Chemical, Biological and Pharmaceutical Engineering New Jersey Institute of Technology Email: fg58() njit.edu, guzman.research() gmail.com --001a113ec860fae4be0560b152bc Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
What are the errors? It's also unclear what you a= re trying to do. Are you trying to do a relaxed scan (PES), rigid scan,=C2= =A0 or just optimize? If it's a relaxed scan, then opt=3Dmodredundant i= s required.=C2=A0 I believe for any modredundant job Gaussian internally op= timizes with a z-matrix only. Something along the lines of forcing the job = to optimize using cartesian coordinates, opt=3D(modredudant, cartersian), w= ill not work. For a rigid scan (molecule is frozen except bond/angle/dihedr= al of interest) use the "scan" keyword followed by specifying in = the z-matrix which angle/bond/dihedral of interest is to be scanned. Scan a= lso requires the use of a z-matrix.

I've had many many is= sues with linear angles myself.=C2=A0 If it's just an optimization, ins= erting a dummy atom works just fine. However, for a PES it seems to me that= the dummy atom is only considered in the first step of your scan and is su= bsequently discarded. Hence, if a linear angle appears at any place during = the scan, my calculations tend to terminate with something along the lines = of error L9999, "Error linear angle in bend".=C2=A0

=
Maybe try another program if this is an issue. NWCHEM could work= .

On Mon, Dec 18, 2017 at 9:34 AM, Grigoriy Zhurko reg_zhurko||chemcraftprog.com <= owner-chemistry() ccl.net> wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko]~[chemcraftprog.com] Hello,

I need to perform a PES scan in Gaussian, so that the distance between an a= tom and the center between two other atoms will be scanned.
When I need to simply scan an iteratomic distance, I use OPT(MODREDUNDANT).= But in current case I have to use a z-matrix and add a dummy atom (the cen= ter between two real atoms).
It is possible to use only Z-matrix for this job, but the result becomes ra= ther bad: the optimization starts with evident bugs (probably because this = geometry has rings).
I tried to combine the Z-matrix with the Cartesians. I created the followin= g input file:

%NPROCSHARED=3D3
=C2=A0#P uwB97XD/6-31G(D,P) OPT(Z-Matrix,LOOSE)
=C2=A0NOSYMM

=C2=A0Silicon

=C2=A00 1
=C2=A0X
=C2=A0N 1 R12
=C2=A0X 1 1.400000 2 90.000000
=C2=A0N 1 R12 3 90.000000 2 180.000000
=C2=A0N 1 R15 2 A215 3 -90.000000
=C2=A0N 1 R16 3 A316 5 D5316
=C2=A0Zn 1 R17 2 A217 5 -D5217
=C2=A06 0.000000000 2.863016000 1.101006000
=C2=A06 0.000000000 2.425840000 2.425840000
=C2=A06 0.000000000 1.101006000 2.863016000
=C2=A01 0.000000000 3.193595000 3.193595000
=C2=A06 0.000000000 2.863016000 -1.101006000
=C2=A06 0.000000000 2.425840000 -2.425840000
=C2=A06 0.000000000 1.101006000 -2.863016000
=C2=A01 0.000000000 3.193595000 -3.193595000
=C2=A06 0.000000000 -1.101006000 -2.863016000
=C2=A06 0.000000000 -2.425840000 -2.425840000
=C2=A06 0.000000000 -2.863016000 -1.101006000
=C2=A01 0.000000000 -3.193595000 -3.193595000
=C2=A06 0.000000000 -2.863016000 1.101006000
=C2=A06 0.000000000 -2.425840000 2.425840000
=C2=A06 0.000000000 -1.101006000 2.863016000
=C2=A01 0.000000000 -3.193595000 3.193595000
=C2=A06 0.000000000 -4.245855000 0.681548000
=C2=A06 0.000000000 -4.245855000 -0.681548000
=C2=A06 0.000000000 -0.681548000 -4.245855000
=C2=A06 0.000000000 0.681548000 -4.245855000
=C2=A06 0.000000000 -0.681548000 4.245855000
=C2=A06 0.000000000 0.681548000 4.245855000
=C2=A06 0.000000000 4.245855000 0.681548000
=C2=A06 0.000000000 4.245855000 -0.681548000
=C2=A01 0.000000000 -5.096481000 1.350466000
=C2=A01 0.000000000 -5.096481000 -1.350466000
=C2=A01 0.000000000 -1.350466000 -5.096481000
=C2=A01 0.000000000 1.350466000 -5.096481000
=C2=A01 0.000000000 5.096481000 -1.350466000
=C2=A01 0.000000000 5.096481000 1.350466000
=C2=A01 0.000000000 -1.350466000 5.096481000
=C2=A01 0.000000000 1.350466000 5.096481000
=C2=A0Variables:
=C2=A0R12 =3D 2.04198300
=C2=A0R15 =3D 2.04198300
=C2=A0A215 =3D 90.00000000
=C2=A0R16 =3D 2.04198300
=C2=A0A316 =3D 90.00000000
=C2=A0D5316 =3D 180.00000000
=C2=A0A217 =3D 90.00000000
=C2=A0D5217 =3D 90.00000000
=C2=A0constants
=C2=A0R17 =3D 0.40000000 s 20 0.2

This job constructs a valid geometry, the optimization starts, but it start= s incorrectly: during the optimization, only the Z-matrix parameters are va= ried, while the coordinates of most atoms are fixed. Can I do something to = make Gaussian optimize these atomic coordinates as well?



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--
=
Francisco Guzman
PhD Can= didate
Otto H. York Department of Chemical, Biological and Pharmac= eutical Engineering
New Jersey Institute of Technology
=
--001a113ec860fae4be0560b152bc-- From owner-chemistry@ccl.net Tue Dec 19 10:56:00 2017 From: "Demian Riccardi demianriccardi:gmail.com" To: CCL Subject: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian Message-Id: <-53097-171219105507-3259-GerpU6gmzAlDMyLu3Y2xJw]~[server.ccl.net> X-Original-From: Demian Riccardi Content-Type: multipart/alternative; boundary="94eb2c0660d84a18750560b37dbe" Date: Tue, 19 Dec 2017 08:55:00 -0700 MIME-Version: 1.0 Sent to CCL by: Demian Riccardi [demianriccardi^-^gmail.com] --94eb2c0660d84a18750560b37dbe Content-Type: text/plain; charset="UTF-8" Is it really a valid geometry? From a quick glance at your coordinates, it appears that all your Z-matrix coordinates are defined, first, relative to the dummy atom and then all the absolute coordinates come next. Is it obvious how the two pieces would fit together? You should make sure your coordinates make sense with what Gaussian expects. http://gaussian.com/zmat/ On Tue, Dec 19, 2017 at 6:20 AM, Guzman, Francisco fg58%njit.edu < owner-chemistry-*-ccl.net> wrote: > What are the errors? It's also unclear what you are trying to do. Are you > trying to do a relaxed scan (PES), rigid scan, or just optimize? If it's a > relaxed scan, then opt=modredundant is required. I believe for any > modredundant job Gaussian internally optimizes with a z-matrix only. > Something along the lines of forcing the job to optimize using cartesian > coordinates, opt=(modredudant, cartersian), will not work. For a rigid scan > (molecule is frozen except bond/angle/dihedral of interest) use the "scan" > keyword followed by specifying in the z-matrix which angle/bond/dihedral of > interest is to be scanned. Scan also requires the use of a z-matrix. > > I've had many many issues with linear angles myself. If it's just an > optimization, inserting a dummy atom works just fine. However, for a PES it > seems to me that the dummy atom is only considered in the first step of > your scan and is subsequently discarded. Hence, if a linear angle appears > at any place during the scan, my calculations tend to terminate with > something along the lines of error L9999, "Error linear angle in bend". > > Maybe try another program if this is an issue. NWCHEM could work. > > On Mon, Dec 18, 2017 at 9:34 AM, Grigoriy Zhurko reg_zhurko|| > chemcraftprog.com wrote: > >> >> Sent to CCL by: Grigoriy Zhurko [reg_zhurko]~[chemcraftprog.com] >> Hello, >> >> I need to perform a PES scan in Gaussian, so that the distance between an >> atom and the center between two other atoms will be scanned. >> When I need to simply scan an iteratomic distance, I use >> OPT(MODREDUNDANT). But in current case I have to use a z-matrix and add a >> dummy atom (the center between two real atoms). >> It is possible to use only Z-matrix for this job, but the result becomes >> rather bad: the optimization starts with evident bugs (probably because >> this geometry has rings). >> I tried to combine the Z-matrix with the Cartesians. I created the >> following input file: >> >> %NPROCSHARED=3 >> #P uwB97XD/6-31G(D,P) OPT(Z-Matrix,LOOSE) >> NOSYMM >> >> Silicon >> >> 0 1 >> X >> N 1 R12 >> X 1 1.400000 2 90.000000 >> N 1 R12 3 90.000000 2 180.000000 >> N 1 R15 2 A215 3 -90.000000 >> N 1 R16 3 A316 5 D5316 >> Zn 1 R17 2 A217 5 -D5217 >> 6 0.000000000 2.863016000 1.101006000 >> 6 0.000000000 2.425840000 2.425840000 >> 6 0.000000000 1.101006000 2.863016000 >> 1 0.000000000 3.193595000 3.193595000 >> 6 0.000000000 2.863016000 -1.101006000 >> 6 0.000000000 2.425840000 -2.425840000 >> 6 0.000000000 1.101006000 -2.863016000 >> 1 0.000000000 3.193595000 -3.193595000 >> 6 0.000000000 -1.101006000 -2.863016000 >> 6 0.000000000 -2.425840000 -2.425840000 >> 6 0.000000000 -2.863016000 -1.101006000 >> 1 0.000000000 -3.193595000 -3.193595000 >> 6 0.000000000 -2.863016000 1.101006000 >> 6 0.000000000 -2.425840000 2.425840000 >> 6 0.000000000 -1.101006000 2.863016000 >> 1 0.000000000 -3.193595000 3.193595000 >> 6 0.000000000 -4.245855000 0.681548000 >> 6 0.000000000 -4.245855000 -0.681548000 >> 6 0.000000000 -0.681548000 -4.245855000 >> 6 0.000000000 0.681548000 -4.245855000 >> 6 0.000000000 -0.681548000 4.245855000 >> 6 0.000000000 0.681548000 4.245855000 >> 6 0.000000000 4.245855000 0.681548000 >> 6 0.000000000 4.245855000 -0.681548000 >> 1 0.000000000 -5.096481000 1.350466000 >> 1 0.000000000 -5.096481000 -1.350466000 >> 1 0.000000000 -1.350466000 -5.096481000 >> 1 0.000000000 1.350466000 -5.096481000 >> 1 0.000000000 5.096481000 -1.350466000 >> 1 0.000000000 5.096481000 1.350466000 >> 1 0.000000000 -1.350466000 5.096481000 >> 1 0.000000000 1.350466000 5.096481000 >> Variables: >> R12 = 2.04198300 >> R15 = 2.04198300 >> A215 = 90.00000000 >> R16 = 2.04198300 >> A316 = 90.00000000 >> D5316 = 180.00000000 >> A217 = 90.00000000 >> D5217 = 90.00000000 >> constants >> R17 = 0.40000000 s 20 0.2 >> >> This job constructs a valid geometry, the optimization starts, but it >> starts incorrectly: during the optimization, only the Z-matrix parameters >> are varied, while the coordinates of most atoms are fixed. Can I do >> something to make Gaussian optimize these atomic coordinates as well?>> E-mail to subscribers: CHEMISTRY|a|ccl.net or use:>> >> E-mail to administrators: CHEMISTRY-REQUEST|a|ccl.net or use>> >> >> > > > -- > Francisco Guzman > PhD Candidate > Otto H. York Department of Chemical, Biological and Pharmaceutical > Engineering > New Jersey Institute of Technology > Email: fg58|a|njit.edu, guzman.research|a|gmail.com > --94eb2c0660d84a18750560b37dbe Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Is it really a valid geometry?=C2=A0 From a quick gla= nce at your coordinates, it appears that all your Z-matrix coordinates are = defined, first, relative to the dummy atom and then all the absolute coordi= nates come next. Is it obvious how the two pieces would fit together?=C2=A0= You should make sure your coordinates make sense with what Gaussian expect= s.

http://gaussia= n.com/zmat/


On Tue, Dec 19, 2017 at 6:20 AM, Guzman, Francisco f= g58%njit.edu <owner-chemistry-*-ccl.n= et> wrote:
What are the errors? It's also unclear what you are trying to do.= Are you trying to do a relaxed scan (PES), rigid scan,=C2=A0 or just optim= ize? If it's a relaxed scan, then opt=3Dmodredundant is required.=C2=A0= I believe for any modredundant job Gaussian internally optimizes with a z-= matrix only. Something along the lines of forcing the job to optimize using= cartesian coordinates, opt=3D(modredudant, cartersian), will not work. For= a rigid scan (molecule is frozen except bond/angle/dihedral of interest) u= se the "scan" keyword followed by specifying in the z-matrix whic= h angle/bond/dihedral of interest is to be scanned. Scan also requires the = use of a z-matrix.

I've had many many issues with linear = angles myself.=C2=A0 If it's just an optimization, inserting a dummy at= om works just fine. However, for a PES it seems to me that the dummy atom i= s only considered in the first step of your scan and is subsequently discar= ded. Hence, if a linear angle appears at any place during the scan, my calc= ulations tend to terminate with something along the lines of error L9999, &= quot;Error linear angle in bend".=C2=A0

Maybe = try another program if this is an issue. NWCHEM could work.
<= div>

On Mon, Dec 1= 8, 2017 at 9:34 AM, Grigoriy Zhurko reg_zhurko||chemcraftprog.com <owner-chemi= stry|a|ccl.net> wrote:

Sent to CCL by: Grigoriy Zhurko [reg_zhurko]~[chemcraftprog.com] Hello,

I need to perform a PES scan in Gaussian, so that the distance between an a= tom and the center between two other atoms will be scanned.
When I need to simply scan an iteratomic distance, I use OPT(MODREDUNDANT).= But in current case I have to use a z-matrix and add a dummy atom (the cen= ter between two real atoms).
It is possible to use only Z-matrix for this job, but the result becomes ra= ther bad: the optimization starts with evident bugs (probably because this = geometry has rings).
I tried to combine the Z-matrix with the Cartesians. I created the followin= g input file:

%NPROCSHARED=3D3
=C2=A0#P uwB97XD/6-31G(D,P) OPT(Z-Matrix,LOOSE)
=C2=A0NOSYMM

=C2=A0Silicon

=C2=A00 1
=C2=A0X
=C2=A0N 1 R12
=C2=A0X 1 1.400000 2 90.000000
=C2=A0N 1 R12 3 90.000000 2 180.000000
=C2=A0N 1 R15 2 A215 3 -90.000000
=C2=A0N 1 R16 3 A316 5 D5316
=C2=A0Zn 1 R17 2 A217 5 -D5217
=C2=A06 0.000000000 2.863016000 1.101006000
=C2=A06 0.000000000 2.425840000 2.425840000
=C2=A06 0.000000000 1.101006000 2.863016000
=C2=A01 0.000000000 3.193595000 3.193595000
=C2=A06 0.000000000 2.863016000 -1.101006000
=C2=A06 0.000000000 2.425840000 -2.425840000
=C2=A06 0.000000000 1.101006000 -2.863016000
=C2=A01 0.000000000 3.193595000 -3.193595000
=C2=A06 0.000000000 -1.101006000 -2.863016000
=C2=A06 0.000000000 -2.425840000 -2.425840000
=C2=A06 0.000000000 -2.863016000 -1.101006000
=C2=A01 0.000000000 -3.193595000 -3.193595000
=C2=A06 0.000000000 -2.863016000 1.101006000
=C2=A06 0.000000000 -2.425840000 2.425840000
=C2=A06 0.000000000 -1.101006000 2.863016000
=C2=A01 0.000000000 -3.193595000 3.193595000
=C2=A06 0.000000000 -4.245855000 0.681548000
=C2=A06 0.000000000 -4.245855000 -0.681548000
=C2=A06 0.000000000 -0.681548000 -4.245855000
=C2=A06 0.000000000 0.681548000 -4.245855000
=C2=A06 0.000000000 -0.681548000 4.245855000
=C2=A06 0.000000000 0.681548000 4.245855000
=C2=A06 0.000000000 4.245855000 0.681548000
=C2=A06 0.000000000 4.245855000 -0.681548000
=C2=A01 0.000000000 -5.096481000 1.350466000
=C2=A01 0.000000000 -5.096481000 -1.350466000
=C2=A01 0.000000000 -1.350466000 -5.096481000
=C2=A01 0.000000000 1.350466000 -5.096481000
=C2=A01 0.000000000 5.096481000 -1.350466000
=C2=A01 0.000000000 5.096481000 1.350466000
=C2=A01 0.000000000 -1.350466000 5.096481000
=C2=A01 0.000000000 1.350466000 5.096481000
=C2=A0Variables:
=C2=A0R12 =3D 2.04198300
=C2=A0R15 =3D 2.04198300
=C2=A0A215 =3D 90.00000000
=C2=A0R16 =3D 2.04198300
=C2=A0A316 =3D 90.00000000
=C2=A0D5316 =3D 180.00000000
=C2=A0A217 =3D 90.00000000
=C2=A0D5217 =3D 90.00000000
=C2=A0constants
=C2=A0R17 =3D 0.40000000 s 20 0.2

This job constructs a valid geometry, the optimization starts, but it start= s incorrectly: during the optimization, only the Z-matrix parameters are va= ried, while the coordinates of most atoms are fixed. Can I do something to = make Gaussian optimize these atomic coordinates as well?



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--
Francisco Guzman
PhD Candidate
Otto H. York Department of Chemical, Biological = and Pharmaceutical Engineering
New Jersey Institute of Technology
<= div style=3D"color:rgb(34,34,34);font-family:arial;font-size:small;font-sty= le:normal;font-variant:normal;font-weight:normal;letter-spacing:normal;line= -height:normal;text-align:start;text-indent:0px;text-transform:none;white-s= pace:normal;word-spacing:0px;background-color:rgb(255,255,255)">Email:=C2= =A0fg58|a|njit.edu,=C2=A0guzman.research|a|gmail.com

--94eb2c0660d84a18750560b37dbe-- From owner-chemistry@ccl.net Tue Dec 19 11:31:00 2017 From: "Grigoriy Zhurko reg_zhurko#chemcraftprog.com" To: CCL Subject: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian Message-Id: <-53098-171219111409-9102-xaIjaPkL6NfRsGYpQzK67Q:server.ccl.net> X-Original-From: Grigoriy Zhurko Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii Date: Tue, 19 Dec 2017 19:20:36 +0400 MIME-Version: 1.0 Sent to CCL by: Grigoriy Zhurko [reg_zhurko:chemcraftprog.com] > What are the errors? Most atoms are frozen. > It's also unclear what you are trying to do. > Are you trying to do a relaxed scan (PES), rigid scan, or just > optimize? Relaxed PES scan. > If it's a relaxed scan, then opt=modredundant is > required. Usually opt=modredundant implies fixing (scanning) a distance, angle or a dihedral, but I need to fix a distance between a real atom and a dummy atom between two other real atoms. I don't see how I can specify this constraint with modreduntant only. > I believe for any modredundant job Gaussian internally > optimizes with a z-matrix only. This is strange for me. I found that Z-matrices are a very bad choice for optimizing rings. > Something along the lines of forcing > the job to optimize using cartesian coordinates, opt=(modredudant, > cartersian), will not work. Are you sure? Sincerely, Grigoriy Zhurko. From owner-chemistry@ccl.net Tue Dec 19 13:03:00 2017 From: "Fco. Javier Modrego modrego!=!unizar.es" To: CCL Subject: CCL:G: Combining Z-matrix with Cartesian coordinates in Gaussian Message-Id: <-53099-171219125720-6093-5/acStBDtaphyXefFUb0RA]^[server.ccl.net> X-Original-From: "Fco. Javier Modrego" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=utf-8 Date: Tue, 19 Dec 2017 18:57:12 +0100 Mime-Version: 1.0 (Mac OS X Mail 11.2 \(3445.5.20\)) Sent to CCL by: "Fco. Javier Modrego" [modrego=-=unizar.es] Shouldn’t be your cartesian expressed as symbolic variables (as the rest of z-matrix values are)? Look at the examples at http://gaussian.com/zmat/ In your input I think that they are just constants. Greetings, F.J. Modrego > El 18 dic 2017, a las 15:34, Grigoriy Zhurko reg_zhurko||chemcraftprog.com escribió: > > > Sent to CCL by: Grigoriy Zhurko [reg_zhurko]~[chemcraftprog.com] > Hello, > > I need to perform a PES scan in Gaussian, so that the distance between an atom and the center between two other atoms will be scanned. > When I need to simply scan an iteratomic distance, I use OPT(MODREDUNDANT). But in current case I have to use a z-matrix and add a dummy atom (the center between two real atoms). > It is possible to use only Z-matrix for this job, but the result becomes rather bad: the optimization starts with evident bugs (probably because this geometry has rings). > I tried to combine the Z-matrix with the Cartesians. I created the following input file: > > %NPROCSHARED=3 > #P uwB97XD/6-31G(D,P) OPT(Z-Matrix,LOOSE) > NOSYMM > > Silicon > > 0 1 > X > N 1 R12 > X 1 1.400000 2 90.000000 > N 1 R12 3 90.000000 2 180.000000 > N 1 R15 2 A215 3 -90.000000 > N 1 R16 3 A316 5 D5316 > Zn 1 R17 2 A217 5 -D5217 > 6 0.000000000 2.863016000 1.101006000 > 6 0.000000000 2.425840000 2.425840000 > 6 0.000000000 1.101006000 2.863016000 > 1 0.000000000 3.193595000 3.193595000 > 6 0.000000000 2.863016000 -1.101006000 > 6 0.000000000 2.425840000 -2.425840000 > 6 0.000000000 1.101006000 -2.863016000 > 1 0.000000000 3.193595000 -3.193595000 > 6 0.000000000 -1.101006000 -2.863016000 > 6 0.000000000 -2.425840000 -2.425840000 > 6 0.000000000 -2.863016000 -1.101006000 > 1 0.000000000 -3.193595000 -3.193595000 > 6 0.000000000 -2.863016000 1.101006000 > 6 0.000000000 -2.425840000 2.425840000 > 6 0.000000000 -1.101006000 2.863016000 > 1 0.000000000 -3.193595000 3.193595000 > 6 0.000000000 -4.245855000 0.681548000 > 6 0.000000000 -4.245855000 -0.681548000 > 6 0.000000000 -0.681548000 -4.245855000 > 6 0.000000000 0.681548000 -4.245855000 > 6 0.000000000 -0.681548000 4.245855000 > 6 0.000000000 0.681548000 4.245855000 > 6 0.000000000 4.245855000 0.681548000 > 6 0.000000000 4.245855000 -0.681548000 > 1 0.000000000 -5.096481000 1.350466000 > 1 0.000000000 -5.096481000 -1.350466000 > 1 0.000000000 -1.350466000 -5.096481000 > 1 0.000000000 1.350466000 -5.096481000 > 1 0.000000000 5.096481000 -1.350466000 > 1 0.000000000 5.096481000 1.350466000 > 1 0.000000000 -1.350466000 5.096481000 > 1 0.000000000 1.350466000 5.096481000 > Variables: > R12 = 2.04198300 > R15 = 2.04198300 > A215 = 90.00000000 > R16 = 2.04198300 > A316 = 90.00000000 > D5316 = 180.00000000 > A217 = 90.00000000 > D5217 = 90.00000000 > constants > R17 = 0.40000000 s 20 0.2 > > This job constructs a valid geometry, the optimization starts, but it starts incorrectly: during the optimization, only the Z-matrix parameters are varied, while the coordinates of most atoms are fixed. Can I do something to make Gaussian optimize these atomic coordinates as well?> > Dr. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego ~~ unizar.es From owner-chemistry@ccl.net Tue Dec 19 13:37:01 2017 From: "David Mannock dmannock||yahoo.com" To: CCL Subject: CCL: Please join these Computational Science groups on Facebook and LinkedI Message-Id: <-53100-171219123928-26289-686qoid1V3O/umZj7paZPg=-=server.ccl.net> X-Original-From: David Mannock Content-Type: multipart/alternative; boundary="----=_Part_1254840_1523681004.1513705156993" Date: Tue, 19 Dec 2017 17:39:16 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: David Mannock [dmannock-x-yahoo.com] ------=_Part_1254840_1523681004.1513705156993 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Agree with Andreas. One site is better than 3! It should have everything in= one place and must have a files section. Personally, I do follow CCL, but = 3 sites NO! If CCL must be moved to a more modern app for the smartphone ge= neration, it should follow the same format here which is interesting and us= eful, even for retired geezers like me! It must be searchable from within a= nd from Google. I suggest that before radical moves are made, we discuss wh= at subscribers to CCL want and who will be the Admins for any new site. Giv= en the move towards digital publishing of many social media sites, we also = have to look forward to a time when access may require payment. Would a sim= ple cloud listing be better than a social media site? David Mannock =20 On Tuesday, December 19, 2017 2:46 AM, Andreas Klamt klamt|a|cosmologic= .de wrote: =20 =20 Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de] ... oops, and even more, I see that your group is different from the LinkedIn group Computational Chemistry https://www.linkedin.com/groups/1117927 What a pity!!! Andreas Am 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gmail.com: > Sent to CCL by: "Gabriele=C2=A0 Mogni" [gabriele.mogni,+,gmail.com] > Dear CCL.net community members, > > Please join my Computational Science social network groups on Facebook an= d LinkedIn: > > https://www.facebook.com/groups/compscieng/ > > https://www.linkedin.com/groups/13506531 > > These groups have grown a lot since last year and they now include many i= nteresting announcements on conferences, job offers, codes, news articles a= nd much more material which is relevant to all branches of computational sc= ience and engineering, including of course computational chemistry. > > Many thanks for your support, and Merry Christmas to you all! > > Dr. Gabriele Mogni (UPMC, Paris, France)> > > --=20 Join us at the 5th-COSMO-RS-Symposium March 2018 Details at www.cosmologic.de/symposium_2018.html -------------------------------------------------- Prof. Dr. Andreas Klamt CEO / Gesch=C3=A4ftsf=C3=BChrer COSMOlogic GmbH & Co. KG Imbacher Weg 46 D-51379 Leverkusen, Germany phone=C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731681 fax=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731689 e-mail =C2=A0=C2=A0=C2=A0 klamt/a\cosmologic.de web=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 www.cosmologic.de [University address:=C2=A0 =C2=A0 =C2=A0 Inst. of Physical and Theoretical Chemistry, University of Regensburg] HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt Komplementaer: COSMOlogic Verwaltungs GmbH HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt -=3D This is automatically added to each message by the mailing script =3D-=C2=A0 =C2=A0 =C2=A0=C2=A0 =C2=A0 =C2=A0Subscribe/Unsubscribe:=20 =C2=A0 =C2=A0 =C2=A0Job: http://www.ccl.net/jobs=20=C2=A0 =C2=A0 =C2=A0=20 ------=_Part_1254840_1523681004.1513705156993 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Agree with Andr= eas. One site is better than 3! It should have everything in one place and = must have a files section. Personally, I do follow CCL, but 3 sites NO! If = CCL must be moved to a more modern app for the smartphone generation, it sh= ould follow the same format here which is interesting and useful, even for = retired geezers like me! It must be searchable from within and from Google.= I suggest that before radical moves are made, we discuss what subscribers = to CCL want and who will be the Admins for any new site. Given the move tow= ards digital publishing of many social media sites, we also have to look fo= rward to a time when access may require payment. Would a simple cloud listi= ng be better than a social media site? David Mannock


<= div style=3D"font-family: garamond, new york, times, serif; font-size: 16px= ;">
On Tuesday, December 19, 2017 2:46 AM, Andreas Kl= amt klamt|a|cosmologic.de <owner-chemistry*ccl.net> wrote:
=



=
Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de]
<= /div>
... oops, and even more, I see that your group is dif= ferent from the
LinkedIn group

Computational Chemistry

What a pity!!!

Andreas

Am 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gm= ail.com:
> Sent to CCL by: "Gabriele  Mog= ni" [gabriele.mogni,+,gmail.com]
> Dear CCL.ne= t community members,
>
> Please join my Computational Science social network groups on Faceb= ook and LinkedIn:
>
>
>
> These gr= oups have grown a lot since last year and they now include many interesting= announcements on conferences, job offers, codes, news articles and much mo= re material which is relevant to all branches of computational science and = engineering, including of course computational chemistry.
>
> Many thanks for your support, = and Merry Christmas to you all!
>
> Dr. Gabriele Mogni (UPMC, Paris, France)>
>
>

--

Join us at the 5th-COSMO-RS-Symposium March 2018
Details at www.cosmologic.de/symposium_2018.html
--------------------------------------------------

Prof. Dr. Andreas Klamt
CEO / Gesch=C3=A4ftsf=C3=BChrer
CO= SMOlogic GmbH & Co. KG
Imbacher Weg 46
D-51379 Leverkusen, Germany
<= br>
phone      +49-2171-731681
fax        +49-2171-731689=
e-mail     klamt/a\cosmologic.de<= br>
web        www.cosmologi= c.de

[University addre= ss:      Inst. of Physical and
The= oretical Chemistry, University of Regensburg]
HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas = Klamt
Komplementaer: COSMOlogic Verwaltungs GmbH<= br>
HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andrea= s Klamt



-=3D This is automatically added to= each message by the mailing script =3D-
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Before posting, check wait time at: http://www.ccl.net

<= div dir=3D"ltr">Job: = http://www.ccl.net/jobs
------=_Part_1254840_1523681004.1513705156993-- From owner-chemistry@ccl.net Tue Dec 19 17:05:00 2017 From: "Alexander Bagaturyants bagaturyants%gmail.com" To: CCL Subject: CCL: Please join these Computational Science groups on Facebook and LinkedI Message-Id: <-53101-171219163820-11613-efWVekov71UsoLxUOfwrGw() server.ccl.net> X-Original-From: Alexander Bagaturyants Content-Type: multipart/alternative; boundary="94eb2c07a2e09e13bd0560b848c8" Date: Wed, 20 Dec 2017 00:38:11 +0300 MIME-Version: 1.0 Sent to CCL by: Alexander Bagaturyants [bagaturyants(a)gmail.com] --94eb2c07a2e09e13bd0560b848c8 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Unfortunately, the Linkedin site is blocked in Russia. Therefore, I can join only the Facebook group, which I will do with pleasure. Best regards, Alexander Best regards, Prof. Alexander A. Bagaturyants Photochemistry Center Russian Academy of Sciences ul. Novatorov 7a Moscow 119421 Russia Phone: +7(495)9362588 (off) +7(916)5317022 (mob) Fax: +7(495)9361255 e-mail: sasha###photonics.ru bagaturyants###gmail.com 2017-12-19 20:39 GMT+03:00 David Mannock dmannock||yahoo.com < owner-chemistry###ccl.net>: > Agree with Andreas. One site is better than 3! It should have everything > in one place and must have a files section. Personally, I do follow CCL, > but 3 sites NO! If CCL must be moved to a more modern app for the > smartphone generation, it should follow the same format here which is > interesting and useful, even for retired geezers like me! It must be > searchable from within and from Google. I suggest that before radical mov= es > are made, we discuss what subscribers to CCL want and who will be the > Admins for any new site. Given the move towards digital publishing of man= y > social media sites, we also have to look forward to a time when access ma= y > require payment. Would a simple cloud listing be better than a social med= ia > site? David Mannock > > > On Tuesday, December 19, 2017 2:46 AM, Andreas Klamt klamt|a|cosmologic.d= e > wrote: > > > > Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de] > ... oops, and even more, I see that your group is different from the > LinkedIn group > > Computational Chemistry > https://www.linkedin.com/groups/1117927 > > What a pity!!! > > Andreas > > Am 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gmail.com= : > > Sent to CCL by: "Gabriele Mogni" [gabriele.mogni,+,gmail.com] > > Dear CCL.net community members, > > > > Please join my Computational Science social network groups on Facebook > and LinkedIn: > > > > https://www.facebook.com/groups/compscieng/ > > > > https://www.linkedin.com/groups/13506531 > > > > These groups have grown a lot since last year and they now include many > interesting announcements on conferences, job offers, codes, news article= s > and much more material which is relevant to all branches of computational > science and engineering, including of course computational chemistry. > > > > Many thanks for your support, and Merry Christmas to you all! > > > > Dr. Gabriele Mogni (UPMC, Paris, France)> > > > > > > -- > > Join us at the 5th-COSMO-RS-Symposium March 2018 > Details at www.cosmologic.de/symposium_2018.html > -------------------------------------------------- > > Prof. Dr. Andreas Klamt > CEO / Gesch=C3=A4ftsf=C3=BChrer > COSMOlogic GmbH & Co. KG > Imbacher Weg 46 > > D-51379 Leverkusen, Germany > > > phone +49-2171-731681 > fax +49-2171-731689 > e-mail klamt/a\cosmologic.de > web www.cosmologic.de > > [University address: Inst. of Physical and > Theoretical Chemistry, University of Regensburg] > > HRA 20653 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > Komplementaer: COSMOlogic Verwaltungs GmbH > HRB 49501 Amtsgericht Koeln, GF: Prof. Dr. Andreas Klamt > > > > -=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> > E-mail to subscribers: CHEMISTRY=C3=8Cl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST=C3=8Cl.net or use> > > > > --94eb2c07a2e09e13bd0560b848c8 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Unfortunately, the Linkedin site is blocked in Russia. The= refore, I can join only the Facebook group, which I will do with pleasure.<= div>Best regards,
Alexander

Best regards,

<= /div>

Prof. Alexander A. Bagatur= yants
Photochemistry Center
Russian Academy of Sciences
ul. Novato= rov 7a
Moscow 119421 Russia
Phone:=C2=A0 +7(495)9362588 (off)
=C2= =A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0= +7(916)5317022 (mob)
Fax:=C2=A0 =C2=A0 =C2=A0 +7(495)9361255
e-mail:= =C2=A0=C2=A0 sasha###= photonics.ru
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=C2=A0 bagaturyants###gmail.co= m

2017-12-19 20:39 GMT+03:00 David Mannock dma= nnock||yahoo.com <owner-chemistry###c= cl.net>:
Agree with Andreas. One site is better than 3! It should h= ave everything in one place and must have a files section. Personally, I do= follow CCL, but 3 sites NO! If CCL must be moved to a more modern app for = the smartphone generation, it should follow the same format here which is i= nteresting and useful, even for retired geezers like me! It must be searcha= ble from within and from Google. I suggest that before radical moves are ma= de, we discuss what subscribers to CCL want and who will be the Admins for = any new site. Given the move towards digital publishing of many social medi= a sites, we also have to look forward to a time when access may require pay= ment. Would a simple cloud listing be better than a social media site? Davi= d Mannock


On Tuesday, December 19, 2017 2:46 AM, Andreas = Klamt klamt|a|cosmologic= .de <owner-chemistry=C3=8Cl.net> wrote:


=
Sent to CCL by: Andreas Klamt [klamt+/-cosmologic.de]
... oops, and even more, I see that your group is different from t= he
LinkedIn group

<= /div>
Computational Chemistry

What a pity!!!

Andreas

Am= 18.12.2017 um 19:06 schrieb Gabriele Mogni gabriele.mogni .. gmail.com:
= > Sent to CCL by: "Gabriele=C2=A0 Mogni" [gabriele.mogni,+,gmail.com]
> Dear CCL.net community members,
&g= t;
> Please join my Computational Science soci= al network groups on Facebook and LinkedIn:
><= br>
>
>
=
> These groups have grown a lot since last year a= nd they now include many interesting announcements on conferences, job offe= rs, codes, news articles and much more material which is relevant to all br= anches of computational science and engineering, including of course comput= ational chemistry.
>
> Many thanks for your support, and Merry Christmas to you all!
>
> Dr. Gabriele Mogni (= UPMC, Paris, France)>
>
>

--
<= /div>

Join us at the 5th-COSMO-R= S-Symposium March 2018
-----------------= ---------------------------------

=
Prof. Dr. Andreas Klamt
CEO / Ge= sch=C3=A4ftsf=C3=BChrer
COSMOlogic GmbH & Co.= KG

<= /div>
phone=C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731681
fax=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 +49-2171-731689
=
e-mail =C2=A0=C2=A0=C2=A0 klamt/a\cosmologic.de
web=C2=A0 =C2=A0 =C2=A0=C2=A0=C2=A0 www.cosmologic.de

[University address:=C2=A0 =C2=A0 =C2=A0 Inst. of Physica= l and
Theoretical Chemistry, University of Regens= burg]

HRA 20653 Amtsge= richt Koeln, GF: Prof. Dr. Andreas Klamt
Kompleme= ntaer: COSMOlogic Verwaltungs GmbH
HRB 49501 Amts= gericht Koeln, GF: Prof. Dr. Andreas Klamt



= -=3D This is automatically added to each message by the mailing script =3D-=
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the strange characters o= n the top line to the sign. You can also
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=C2=A0 = =C2=A0 =C2=A0 http://www.ccl.net/spammers.txt
=
--94eb2c07a2e09e13bd0560b848c8-- From owner-chemistry@ccl.net Tue Dec 19 17:40:00 2017 From: "Jan Labanowski jkl[A]wowway.biz" To: CCL Subject: CCL: Computational Science Groups on Facebook and LinkedIn Message-Id: <-53102-171219171357-17506-fkVyrLihrAr/wyt7U92UNw(a)server.ccl.net> X-Original-From: Jan Labanowski Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 Date: Tue, 19 Dec 2017 17:13:48 -0500 MIME-Version: 1.0 Sent to CCL by: Jan Labanowski [jkl ~ wowway.biz] Dear CCL Members, Since some people may be confused... The CCL (Computional Chemistry List) and me personally (Jan Labanowski) are not related in any way to this initiative. I learned about them from CCL like you. Jan Labanowski CCL Maintainer http://www.ccl.net/ jkl.:.ccl.net