From owner-chemistry@ccl.net Fri Jun 20 00:33:00 2014 From: "Jeff Rawson jeff.rawson#%#duke.edu" To: CCL Subject: CCL: ACID setup on Mac Message-Id: <-50249-140619213407-25376-aBBmRyDympMQMQK6dntJ4A#%#server.ccl.net> X-Original-From: "Jeff Rawson" Date: Thu, 19 Jun 2014 21:34:04 -0400 Sent to CCL by: "Jeff Rawson" [jeff.rawson]![duke.edu] Dear CCL, I just got a copy of the ACID package from the Herges group, and I'm excited to try it. Unfortunately, I've just learned that UNIX can behave differently on a Mac than they do in other environments, because the 'make' command involved in the setup made errors for me. The packaged setup instructions specifically mention that they are not a Mac group and they don't know if it will work. I tracked one issue to a difference in 'sed' syntax, but I still have other problems. Has anyone else crossed the bridge of setting up ACID on a Mac before? Thanks, Jeff Rawson Duke University From owner-chemistry@ccl.net Fri Jun 20 01:08:00 2014 From: "Robert Molt Jr r.molt.chemical.physics[A]gmail.com" To: CCL Subject: CCL: Symmetry vs Non-symmetry impostition Message-Id: <-50250-140619224033-17054-+rN2eeZYtEIHB0jA7Kz+2w,+,server.ccl.net> X-Original-From: Robert Molt Jr Content-Type: multipart/alternative; boundary="------------040607020008030500060807" Date: Thu, 19 Jun 2014 22:40:26 -0400 MIME-Version: 1.0 Sent to CCL by: Robert Molt Jr [r.molt.chemical.physics(-)gmail.com] This is a multi-part message in MIME format. --------------040607020008030500060807 Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit In short, without looking at the molecule, and knowing all the specifics of what you have done..., yes. Your second conclusion is reasonable, based on what you have said, and in so much as your calculation accurately represents the truth (which is its own question). Maybe you can find an energetic minimum with symmetry imposed using some other method, if that method is more accurate. On 06/19/2014 12:46 PM, Olasunkanmi Lukman Olawale walecomuk]-[yahoo.co.uk wrote: > Dear CClers, > > I have carried out geometry optimizations and frequency calculations > on some set of heteroaromatic molecules using DFT/B3LYP/6-311G** level > of theory in G09W. The calculations were done first without symmetry > constraint and later with symmetry constraint using a specific > symmetry point group, which I expect the molecules to adopt. In each > case I have got different energy values (not unexpected) but the > results with symmetry imposition returned some imaginary frequencies > which left me with the conclusion that the molecules are not in the > ground state upon imposition of such symmetry. The energy values from > symmetry imposed calculations are slightly higher than those without > symmetry constraint. > My questions are: > - is it not possible to get the ground state configurations of these > molecules at the particular symmetry point group I imposed on them? > - can I conclude that the geometry with a less order symmetry point > group is more stable than the more symmetric one (somewhat against the > rule of stability!)? > > Your contributions will be appreciated. > Thank you. > > Lukman Olawale Olasunkanmi > > Current Address: > Department of Chemistry, > Faculty of Agriculture, Science and Technology, > North West University (Mafikeng Campus), > South Africa. > Cell: +27710156252 OR +27747614116 > > Permanent Address: > Department of Chemistry, > Obafemi Awolowo University, > Ile-Ife, > Nigeria. > Cell: +234 805 240 1564 --------------040607020008030500060807 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit In short, without looking at the molecule, and knowing all the specifics of what you have done..., yes.  Your second conclusion is reasonable, based on what you have said, and in so much as your calculation accurately represents the truth (which is its own question). 

Maybe you can find an energetic minimum with symmetry imposed using some other method, if that method is more accurate.

On 06/19/2014 12:46 PM, Olasunkanmi Lukman Olawale walecomuk]-[yahoo.co.uk wrote:
Dear CClers,

I have carried out geometry optimizations and frequency calculations on some set of heteroaromatic molecules using DFT/B3LYP/6-311G** level of theory in G09W. The calculations were done first without symmetry constraint and later with symmetry constraint using a specific symmetry point group, which I expect the molecules to adopt. In each case I have got different energy values (not unexpected) but the results with symmetry imposition returned some imaginary frequencies which left me with the conclusion that the molecules are not in the ground state upon imposition  of such symmetry. The energy values from symmetry imposed calculations are slightly higher than those without symmetry constraint.
My questions are:
- is it not possible to get the ground state configurations of these molecules at the particular symmetry point group I imposed on them?
- can I conclude that the geometry with a less order symmetry point group is more stable than the more symmetric one (somewhat against the rule of stability!)?

Your contributions will be appreciated.
Thank you.

 
Lukman Olawale Olasunkanmi

Current Address:
Department of Chemistry,
Faculty of Agriculture, Science and Technology,
North West University (Mafikeng Campus),
South Africa.
Cell: +27710156252 OR +27747614116

Permanent Address:
Department of Chemistry,
Obafemi Awolowo University,
Ile-Ife,
Nigeria.
Cell: +234 805 240 1564

--------------040607020008030500060807-- From owner-chemistry@ccl.net Fri Jun 20 08:10:00 2014 From: "Moral MOnica monica.moral,ua.es" To: CCL Subject: CCL:G: integral coupling with orca software Message-Id: <-50251-140620051858-3088-BeitqcOVLNAd6wpFtaSFuw[*]server.ccl.net> X-Original-From: "Moral MOnica" Date: Fri, 20 Jun 2014 05:18:44 -0400 Sent to CCL by: "Moral MOnica" [monica.moral(_)ua.es] Dear sirs, I know that you can change the IOP key in gaussian to show the integral overlap. But, is it possible to do that with ORCA software? What are the keys? Thanks you. M From owner-chemistry@ccl.net Fri Jun 20 08:45:01 2014 From: "Mira H meera.hds[a]gmail.com" To: CCL Subject: CCL: Help with NBO analysis Message-Id: <-50252-140620054303-5513-1XBgQ1P4ALSzCYXs1TVovg^-^server.ccl.net> X-Original-From: "Mira H" Date: Fri, 20 Jun 2014 05:43:02 -0400 Sent to CCL by: "Mira H" [meera.hds-*-gmail.com] Dear CCL users, I performed an NBO analysis on a complex and surprisingly the hybridisation of the metal centre was found to be different for two ligands of the same type. 1) Metal - sd, Ligand- sp2 2) Metal- sp3d2, Ligand- sp2 I performed the calculations multiple times and ended up with the same result. Any insights would be helpful. Thankyou. Mira meera.hds() gmail.com From owner-chemistry@ccl.net Fri Jun 20 09:20:01 2014 From: "Niveditha Reddy Surukonti nivs916(0)gmail.com" To: CCL Subject: CCL:G: problem in using gen keyword using gaussian09 Message-Id: <-50253-140620080154-23157-AeYeSwM4+8I6DcR44tHDwA^_^server.ccl.net> X-Original-From: "Niveditha Reddy Surukonti" Date: Fri, 20 Jun 2014 08:01:53 -0400 Sent to CCL by: "Niveditha Reddy Surukonti" [nivs916]_[gmail.com] Iam performing optimization of a chemosensor molecule, which involves a thiazole substituted ferrocene ligand and mercury dication. At mpw1b95/lanl2dz level of theory optimization terminated normally, placing mercury cation at 3.6 angstroms distance. but when am placing 6-311g(d,p) on C,H atoms and 6-311+g(d,P)on S,N atoms using gen keyword in gaussian, after each optimization mercury is moving close to nitrogen and finally nitrozen is sitting inside the Hg, missing all connectivities, finally becoming clumpsy, and error terminated. i tried in other ways such as stating from other lower basis sets still it is showing same behaviour. i have no idea about what is actually going on here, so am unable to solve this problem. if anybody has any idea about this, kindly let me know. here is my input file. %mem=4000MB #p opt=maxcyc=700 mpwb95/gen iop(3/76=0690003100) scf(maxcyc=300) geom=connectivity Title Card Required 2 1 C 0.03589400 -3.09448500 0.19674500 C -1.35242600 -3.27805600 -0.31384300 H -2.00984800 -3.66901500 0.46849900 continues...... C H 0 6-311g(d,p) ****** S N 0 6-311+g(d,p) ****** Hg 0 LanL2DZ ***** Hg 0 LanL2DZ Any help will be highly appreciated. Thanks in advance. From owner-chemistry@ccl.net Fri Jun 20 09:54:00 2014 From: "Brian Skinn bskinn#%#alum.mit.edu" To: CCL Subject: CCL:G: integral coupling with orca software Message-Id: <-50254-140620084258-9170-zReZYwU0ZOL7RNCARVBwLw.:.server.ccl.net> X-Original-From: Brian Skinn Content-Type: multipart/alternative; boundary=047d7b8737ca9683cf04fc43d4e8 Date: Fri, 20 Jun 2014 08:42:26 -0400 MIME-Version: 1.0 Sent to CCL by: Brian Skinn [bskinn---alum.mit.edu] --047d7b8737ca9683cf04fc43d4e8 Content-Type: text/plain; charset=UTF-8 If you mean the flag to enable printing of the basis set overlap matrix into the output, the command is: %output Print[ P_Overlap ] 1 end This and other output control flags are listed on pp 513-515 of the current v3.0.2 ORCA Manual. -Brian On Fri, Jun 20, 2014 at 5:18 AM, Moral MOnica monica.moral,ua.es < owner-chemistry(!)ccl.net> wrote: > > Sent to CCL by: "Moral MOnica" [monica.moral(_)ua.es] > Dear sirs, > > I know that you can change the IOP key in gaussian to show the integral > overlap. But, is it possible to do that with ORCA software? What are the > keys? > > Thanks you. > > M> > > --047d7b8737ca9683cf04fc43d4e8 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
If you mean the flag to enable printing of the basis set o= verlap matrix into the output, the command is:

%output =C2=A0P= rint[ P_Overlap ] 1 end

This and other output control flags are listed = on pp 513-515 of the current v3.0.2 ORCA Manual.

-Brian



On Fri, Jun 20, 2014 at 5:18 AM, Moral MOnica monica.moral,ua.es <owner-chemistry(!)ccl.net> wrote:

Sent to CCL by: "Moral =C2=A0MOnica" [monica.moral(_)ua.es]
Dear sirs,

I know that you can change the IOP key in gaussian to show the integral
overlap. But, is it possible to do that with ORCA software? What are the keys?

Thanks you.

M



-=3D This is automatically added to each message by the mailing script =3D-=
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--047d7b8737ca9683cf04fc43d4e8-- From owner-chemistry@ccl.net Fri Jun 20 10:29:00 2014 From: "Cenk Selcuki cselcuki#,#yahoo.com" To: CCL Subject: CCL:G: problem in using gen keyword using gaussian09 Message-Id: <-50255-140620095932-29780-Z9vtNUPuEsbdMkVlln6txg:+:server.ccl.net> X-Original-From: Cenk Selcuki Content-Type: multipart/alternative; boundary="1706509047-1623205079-1403272765=:36373" Date: Fri, 20 Jun 2014 06:59:25 -0700 MIME-Version: 1.0 Sent to CCL by: Cenk Selcuki [cselcuki,+,yahoo.com] --1706509047-1623205079-1403272765=:36373 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable Dear=A0Niveditha Reddy Surukonti,=0AAdd Pseudo=3DRead keyword to the keywor= d line and try again.=A0=0ABest Regards,=0ACenk=0A=0A=0AOn Friday, June 20,= 2014 4:41 PM, Niveditha Reddy Surukonti nivs916(0)gmail.com wrote:=0A =0A=0A=0A=0ASent to CCL by: "Niveditha=A0 Reddy Suruk= onti" [nivs916]_[gmail.com]=0AIam performing optimization of a chemosensor = molecule, which involves a =0Athiazole substituted ferrocene ligand and mer= cury dication. At =0Ampw1b95/lanl2dz level of theory optimization terminate= d normally, placing =0Amercury cation at 3.6 angstroms distance. but when a= m placing 6-311g(d,p) on =0AC,H atoms and 6-311+g(d,P)on S,N atoms using ge= n keyword in gaussian, after =0Aeach optimization mercury is moving close t= o nitrogen and finally nitrozen is =0Asitting inside the Hg, missing all co= nnectivities, finally becoming clumpsy, =0Aand error terminated. i tried in= other ways such as stating from other lower =0Abasis sets still it is show= ing same behaviour. i have no idea about what is =0Aactually going on here,= so am unable to solve this problem. if anybody has =0Aany idea about this,= kindly let me know. here is my input file.=0A=0A%mem=3D4000MB=0A#p opt=3Dm= axcyc=3D700 mpwb95/gen iop(3/76=3D0690003100) scf(maxcyc=3D300) =0Ageom=3Dc= onnectivity=0A=0ATitle Card Required=0A=0A2 1=0AC=A0 =A0 =A0 =A0 =A0 =A0 = =A0 =A0 =A0 0.03589400=A0 -3.09448500=A0 =A0 0.19674500=0AC=A0 =A0 =A0 =A0= =A0 =A0 =A0 =A0 -1.35242600=A0 -3.27805600=A0 -0.31384300=0AH=A0 =A0 = =A0 =A0 =A0 =A0 =A0 =A0 -2.00984800=A0 -3.66901500=A0 =A0 0.46849900=0Aco= ntinues......=0A=0AC H 0=0A6-311g(d,p)=0A******=0AS N 0=0A6-311+g(d,p)=0A**= ****=0AHg 0=0ALanL2DZ=0A*****=0A=0AHg 0=0ALanL2DZ=0A=0A=0AAny help will be = highly appreciated.=0A=0A=A0 Thanks in advance.=0A=0A=0A=0A-=3D This is aut= omatically added to each message by the mailing script =3D-=0ATo recover th= e email address of the author of the message, please change=0Athe strange c= haracters on the top line to the * sign. You can also=0Alook up the X-Origi= nal-From: line in the mail header.=0A=0AE-mail to subscribers: CHEMISTRY*cc= l.net or use:=0A=A0 =A0 =A0= =0A=0A=0A=A0 =A0 = =A0=0A=0ASubscribe/Unsubscr= ibe: =0A=A0 =A0 =A0=0A=0ABefor= e posting, check wait time at: http://www.ccl.net=0A=0AJob: http://www.ccl.= net/jobs =0AConferences: http://server.ccl.net/chemistry/announcements/conf= erences/=0A=0ASearch Messages: http://www.ccl.net/chemistry/searchccl/index= .shtml=0A=0A=0A=A0 = =A0 =A0=0A=0ARTFI: http://www.ccl.net/chemi= stry/aboutccl/instructions/ --1706509047-1623205079-1403272765=:36373 Content-Type: text/html; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable
Dear&n= bsp;Niveditha Reddy Surukonti,
Add Pseudo=3DRead keyword to the keyword line an= d try again. 
Best Regards,
Cenk<= /span>


On Friday, June 20, 2014 4:41 PM, Niveditha Reddy Sur= ukonti nivs916(0)gmail.com <owner-chemistry*ccl.net> wrote:



Sent to CC= L by: "Niveditha  Reddy Surukonti" [nivs916]_[gmail.com]
Iam performing optimization of a chemosensor molecule, which involves a
thiazole = substituted ferrocene ligand and mercury dication. At
mpw1b95/lanl2dz level of theory optimization terminated normally, pla= cing
mercury cation at 3.6 angstroms distance. bu= t when am placing 6-311g(d,p) on
C,H atoms and 6-= 311+g(d,P)on S,N atoms using gen keyword in gaussian, after
each optimization mercury is moving close to nitrogen and finall= y nitrozen is
sitting inside the Hg, missing all = connectivities, finally becoming clumpsy,
and err= or terminated. i tried in other ways such as stating from other lower
basis sets still it is showing same behaviour. i have = no idea about what is
actually going on here, so = am unable to solve this problem. if anybody has
a= ny idea about this, kindly let me know. here is my input file.

%mem=3D4000MB
#p opt=3Dmaxcyc=3D700 mpwb95/g= en iop(3/76=3D0690003100) scf(maxcyc=3D300)
geom= =3Dconnectivity

Title Ca= rd Required

2 1
C                =   0.03589400  -3.09448500    0.19674500
C                -1.35= 242600  -3.27805600  -0.31384300
H&nb= sp;               -2.00984800  -3= .66901500    0.46849900
continues......<= br class=3D"" style=3D"">
C H 0
6-311g(d,p)
******
S N 0
6-311+g(d,p)
*****= *
Hg 0
LanL2DZ
*****

Hg 0LanL2DZ


Any help will be highly appreciated.

  Thanks in advance.


<= br class=3D"" style=3D"">-=3D This is automatically added to each message b= y the mailing script =3D-
To recover the email add= ress of the author of the message, please change
t= he strange characters on the top line to the * sign. You can also

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--1706509047-1623205079-1403272765=:36373-- From owner-chemistry@ccl.net Fri Jun 20 11:04:00 2014 From: "Billy McCann thebillywayne|*|gmail.com" To: CCL Subject: CCL: Coordinate system rotation Message-Id: <-50256-140620100038-30869-VufT4urpfczE+bnKnxD02w##server.ccl.net> X-Original-From: Billy McCann Content-Type: multipart/alternative; boundary=089e0111b1eea5fc5a04fc44eae1 Date: Fri, 20 Jun 2014 10:00:16 -0400 MIME-Version: 1.0 Sent to CCL by: Billy McCann [thebillywayne{}gmail.com] --089e0111b1eea5fc5a04fc44eae1 Content-Type: text/plain; charset=UTF-8 I wrote a FORTRAN subroutine which does exactly this using quaternions. In my opinion, the code is pretty clear, so translating it to e.g. Python should be simple. https://gist.github.com/thebillywayne/cea8aef4fe264774aa14 -- Billy Wayne McCann, Ph.D. irc://irc.freenode.net:bwayne "A rich man will always desire what his wealth cannot acquire." ~ Faust (Goethe) On Thu, Jun 19, 2014 at 1:54 PM, canyslopus-,-yahoo.co.uk canyslopus-,- yahoo.co.uk wrote: > Dear Radek, > > The best program I know is Chemcraft. Go to www.chemcraftprog.com and > download it. It's free for 160 days. > > Ciao, > Cina > ------------------------ > Cina Foroutan-Nejad, PhD > National Center for Biomolecular Researches, > Masaryk University, Brno, > Czech Republic > https://muni.academia.edu/CinaForoutanNejad > > Sent from Yahoo Mail on Android > > > ------------------------------ > * From: * Radoslaw Kaminski rkaminski.rk,+,gmail.com ccl.net>; > * To: * Foroutan-Nejad, Cina ; > * Subject: * CCL: Coordinate system rotation > * Sent: * Thu, Jun 19, 2014 3:33:17 PM > > > Sent to CCL by: "Radoslaw Kaminski" [rkaminski.rk]=[gmail.com] > Dear All, > > A trivial question. I have a XYZ file with a molecule in some coordinate > system. I would like to have a Z axis be in a certain direction along > A...B > atoms. Is there any program that can easily change my coordinate system by > choosing some 3 atoms? I can of course do all transformations by hand (for > example in Excel) but its tedious. I know that ADF is capable of > transforming > the coordinates to some specified coordination system (Prof. Baerends' CCL > post > > from several years ago), but is there any other program that can just > make such > transformations quickly? > > Thanks in advance, > > Radek> the strange characters on the top line to the ++ sign. You can also> > E-mail to subscribers: CHEMISTRY++ccl.net or use:> > E-mail to administrators: CHEMISTRY-REQUEST++ccl.net or use> > > --089e0111b1eea5fc5a04fc44eae1 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
I wrote a FORTRAN subroutine which does exactly this using quaternio= ns.=C2=A0 In my opinion, the code is pretty clear, so translating it to e.g= . Python should be simple.=C2=A0

= https://gist.github.com/thebillywayne/cea8aef4fe264774aa14

=
--
Billy Wayne McCann, P= h.D.
irc://irc.freeno= de.net:bwayne
 "A rich = man will always desire what his wealth cannot acquire." ~ Faust (Goeth= e)
=


On Thu, Jun 19, 2014 at 1:54 PM, canyslo= pus-,-yahoo.co.uk canyslopus-,-yahoo.co.uk <owner-chemistry/a\ccl.net= > wrote:

Dear Radek,

The best program I know is Chemcraft. Go to www.chemcraftprog.com and do= wnload it. It's free for 160 days.

Ciao,
Cina
------------------------
Cina Foroutan-Nejad, PhD
National Center for Biomolecular Researches,
Masaryk University, Brno,
Czech Republic
h= ttps://muni.academia.edu/CinaForoutanNejad

Sent from Yahoo Mail on Android


From: Radoslaw Kaminski rkaminski.rk,+,gmail.com <owner-chemistry++ccl.net>; =
To: Foroutan-Nejad, Cina <canyslopus++yahoo.co.uk>; =
Subject: CCL: Coordinate system rotation =
Sent: Thu, Jun 19, 2014 3:33:17 PM =

=
Sent to CCL by: "Radoslaw=C2=A0 Kaminski" [rkaminski.rk]=3D[<= a href=3D"http://gmail.com" target=3D"_blank">gmail.com]
Dear All,
A trivial question. I have a XYZ file with a molecule in some coordin= ate
system. I would like to have a Z axis be in a certain direction along A...B=
atoms. Is there any program that can easily change my coordinate syste= m by
choosing some 3 atoms? I can of course do all transformations by h= and (for
example in Excel) but its tedious. I know that ADF is capable of transformi= ng
the coordinates to some specified coordination system (Prof. Baerend= s' CCL post
> from several years ago), but is there any other pr= ogram that can just make such
transformations quickly?

Thanks in advance,

Radek


=
-=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 change
the strange characters on the top line to the ++ sign. You can also

E-mail = to subscribers: CHEMISTRY++ccl.net or use:
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--089e0111b1eea5fc5a04fc44eae1-- From owner-chemistry@ccl.net Fri Jun 20 14:12:00 2014 From: "Mark Iron Mark.A.Iron+*+weizmann.ac.il" To: CCL Subject: CCL:G: problem in using gen keyword using gaussian09 Message-Id: <-50257-140620110034-1519-mCSlpYNB1NxoE+JyigOgnQ\a/server.ccl.net> X-Original-From: Mark Iron Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Fri, 20 Jun 2014 15:00:22 +0000 MIME-Version: 1.0 Sent to CCL by: Mark Iron [Mark.A.Iron ~ weizmann.ac.il] You need to add the "pseudo=read" keyword to include the recp on Hg. This would be very obvious if you check the atomic charges - you'll see a large charge on Hg. All the best, Mark. ----------------------------------------------------- Dr. Mark Iron, Computational Chemistry Unit, Department of Chemical Research Support, Kimmelman 251, Weizmann Institute of Science, Rehovot, Israel 76100. Tel: +972 8 934 6218 Fax: +972 8 934 4142 e-mail: mark.a.iron]^[weizmann.ac.il web: http://compchem.weizmann.ac.il/ccu/ No trees were killed in the sending of this message. However, a large number of electrons were terribly inconvenienced. Sent from my iPad > On Jun 20, 2014, at 5:10 PM, "Niveditha Reddy Surukonti nivs916(0)gmail.com" wrote: > > > Sent to CCL by: "Niveditha Reddy Surukonti" [nivs916]_[gmail.com] > Iam performing optimization of a chemosensor molecule, which involves a > thiazole substituted ferrocene ligand and mercury dication. At > mpw1b95/lanl2dz level of theory optimization terminated normally, placing > mercury cation at 3.6 angstroms distance. but when am placing 6-311g(d,p) on > C,H atoms and 6-311+g(d,P)on S,N atoms using gen keyword in gaussian, after > each optimization mercury is moving close to nitrogen and finally nitrozen is > sitting inside the Hg, missing all connectivities, finally becoming clumpsy, > and error terminated. i tried in other ways such as stating from other lower > basis sets still it is showing same behaviour. i have no idea about what is > actually going on here, so am unable to solve this problem. if anybody has > any idea about this, kindly let me know. here is my input file. > > %mem=4000MB > #p opt=maxcyc=700 mpwb95/gen iop(3/76=0690003100) scf(maxcyc=300) > geom=connectivity > > Title Card Required > > 2 1 > C 0.03589400 -3.09448500 0.19674500 > C -1.35242600 -3.27805600 -0.31384300 > H -2.00984800 -3.66901500 0.46849900 > continues...... > > C H 0 > 6-311g(d,p) > ****** > S N 0 > 6-311+g(d,p) > ****** > Hg 0 > LanL2DZ > ***** > > Hg 0 > LanL2DZ > > > Any help will be highly appreciated. > > Thanks in advance.> >