From owner-chemistry@ccl.net Mon Nov 10 00:22:01 2014 From: "gajalakshmi gaja2004_15%yahoo.co.in" To: CCL Subject: CCL: Thank you Message-Id: <-50727-141109234551-1869-RSfF1FVInX/bKweCTc2DOA|-|server.ccl.net> X-Original-From: gajalakshmi Content-Type: multipart/alternative; boundary="2063643590-1079502714-1415594744=:23030" Date: Mon, 10 Nov 2014 12:45:44 +0800 MIME-Version: 1.0 Sent to CCL by: gajalakshmi [gaja2004_15(~)yahoo.co.in] --2063643590-1079502714-1415594744=:23030 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Hi Vikram Aditya,=0A=0AThank you so much for your reference. How to optimiz= e the molecule for E (M+) E(M-).=0A=0A=0A=0Awith regards,=0A=0AD.Gajalaksh= mi shivakumar --2063643590-1079502714-1415594744=:23030 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Hi Vikram Aditya,

Thank you so = much for your reference. How to optimize  the molecule for E (M+)= E(M-).



with regards= ,

D.Gajalakshmi shivakumar
--2063643590-1079502714-1415594744=:23030-- From owner-chemistry@ccl.net Mon Nov 10 00:58:01 2014 From: "gajalakshmi gaja2004_15#%#yahoo.co.in" To: CCL Subject: CCL: problem in download for transport properties Message-Id: <-50728-141110001255-12909-JSlL0+tx6/pH6ePuolj3SQ . server.ccl.net> X-Original-From: gajalakshmi Content-Type: multipart/alternative; boundary="-1080057193-1696479887-1415596368=:81613" Date: Mon, 10 Nov 2014 13:12:48 +0800 MIME-Version: 1.0 Sent to CCL by: gajalakshmi [gaja2004_15|a|yahoo.co.in] ---1080057193-1696479887-1415596368=:81613 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Prof Shuai,=0A=0ADue to Unavailability of internet signal in my modem,= im not able to download the software from the link provided after registra= tion. When I tried=0A=0A again, it shows as invalid code. can you help me.= =0A=0A=0AWith regards,=0A=0AD.Gajalkshmi shivakumar ---1080057193-1696479887-1415596368=:81613 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dear Prof Shuai,

Due to Unavail= ability of internet signal in my modem, im not able to download the softwar= e from the link provided after registration. When I tried
 again, it shows as invalid code. can you help me.
<= div>

With regards,

D.= Gajalkshmi shivakumar
---1080057193-1696479887-1415596368=:81613-- From owner-chemistry@ccl.net Mon Nov 10 07:00:01 2014 From: "Muhammed Buyuktemiz mbtemiz3###gmail.com" To: CCL Subject: CCL: ONIOM and CASSCF. Printing CASSCF orbitals Message-Id: <-50729-141110065859-12175-V66vVtIFFugP70yKsCAxwQ+/-server.ccl.net> X-Original-From: "Muhammed Buyuktemiz" Date: Mon, 10 Nov 2014 06:58:58 -0500 Sent to CCL by: "Muhammed Buyuktemiz" [mbtemiz3[A]gmail.com] Hi, I'm trying to do an ONIOM calculation with two layers (CASSCF and DFT) using G09. My problem is, I cant figure out which orbitals are printed out at the final step. Does the software print out just the DFT orbitals since the 'real' system is modeled with DFT or the list is a combination of both dft and cas orbitals? I think the first one is more likely. I've used B3LYP for both layers -as a test job- and got the same orbitals if I were to run a job with CAS:B3LYP combination. I've tried to find iop parameters to change default printing options, but no luck on that too. I am new to ONIOM so any suggestions will help. You can also suggest another software. Thanks. From owner-chemistry@ccl.net Mon Nov 10 08:06:01 2014 From: "Gerard Martinez Rosell germarros_+_gmail.com" To: CCL Subject: CCL: Software for frosst forcefield atom typing Message-Id: <-50730-141110041302-27826-72eM4X6LDugVaKI+PJ4vIg%%server.ccl.net> X-Original-From: "Gerard Martinez Rosell" Date: Mon, 10 Nov 2014 04:13:01 -0500 Sent to CCL by: "Gerard Martinez Rosell" [germarros=gmail.com] Hi there! my name is Gerard Martinez and I'm currently pursuing a PhD in Gianni de Fabritiis lab, a small computational lab in the Parc de Recerca Biomedica de Barcelona (PRBB). We are willing to test your Frosst forcefield for small ligand parameterization but, so far, I've been unsuccessful finding a proper software that I can use for atomtyping using the PATTY-format input file. Therefore, if it's not much to ask, which software do you use to apply the PATTY rules file to the molecule of interest (in whatever format is needed: sdf, pdb, mol2... etc). I've done a bit of research and I suspect that some old version of openbabel used to have this functionality. However, I'm sure you will be able to advise me better. Thanks a lot for your help! Yours, Gerard M. From owner-chemistry@ccl.net Mon Nov 10 08:41:01 2014 From: "Herbert Fruchtl herbert.fruchtl]*[st-andrews.ac.uk" To: CCL Subject: CCL: How to crate SLAB with multiple layers and vacuum Message-Id: <-50731-141110042127-28844-zM6G3tHqQFwxLOSbGBwWmA..server.ccl.net> X-Original-From: Herbert Fruchtl Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 10 Nov 2014 09:21:05 +0000 MIME-Version: 1.0 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl!=!st-andrews.ac.uk] Try gdis (http://gdis.sourceforge.net/). Herbert On 08/11/14 03:35, Shawkat Islam sislam/./swin.edu.au wrote: > > Sent to CCL by: "Shawkat Islam" [sislam**swin.edu.au] > Dear ALL, > > I want to study interaction of molecule with a particular surface. So I > want to create SLAB with multiple layers and vacuum for a FCC 111 surface. > Is there any free software to do so? Iy yes, could you please suggest me. I > am novice in this field, can anyone help me to sort this out. > > Thanks > Shawkat > Australia > sislam*o*swin.edu.au> > -- Herbert Fruchtl Senior Scientific Computing Officer School of Chemistry, School of Mathematics and Statistics University of St Andrews -- The University of St Andrews is a charity registered in Scotland: No SC013532 From owner-chemistry@ccl.net Mon Nov 10 09:15:01 2014 From: "gajalakshmi gaja2004_15_-_yahoo.co.in" To: CCL Subject: CCL: download reg Message-Id: <-50732-141110091414-14050-X9E+4n1aGnqqYchRJHqI7A++server.ccl.net> X-Original-From: gajalakshmi Content-Type: multipart/alternative; boundary="2063643590-1020679705-1415628845=:25952" Date: Mon, 10 Nov 2014 22:14:05 +0800 MIME-Version: 1.0 Sent to CCL by: gajalakshmi [gaja2004_15^yahoo.co.in] --2063643590-1020679705-1415628845=:25952 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Prof Shuai,=0A=0A After registering, I got the link as below.=0A=0Ahttp://w= ww.shuaigroup.net/index.php?option=3Dcom_users&task=3Dregistration.activate= &token=3Dc4092e6be5de53facf8480fe0211a99b=0A=0AUnfortunatelly iam not able = to download the Momap , so again I tried to download, but webpage shows, ' = warning your registration failed and error =0A=0Ain code.'=0A=0A=0Awith reg= ards,=0A=0AD.Gajalakshmi shivakumar.=0A --2063643590-1020679705-1415628845=:25952 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Prof Shuai,

 After registe= ring, I got the link as below.


Unfortunat= elly iam not able to download the Momap , so again I tried to download, but= webpage shows, ' warning your registration failed and error

in code.'


wit= h regards,

D.Gajalakshmi shivakumar.
--2063643590-1020679705-1415628845=:25952-- From owner-chemistry@ccl.net Mon Nov 10 12:23:01 2014 From: "gajalakshmi gaja2004_15-*-yahoo.co.in" To: CCL Subject: CCL: reorganization energy Message-Id: <-50733-141110122126-21198-GRN37/Jwo0g/DohHpkCG5g,server.ccl.net> X-Original-From: gajalakshmi Content-Type: multipart/alternative; boundary="2063643590-1367366052-1415640079=:12416" Date: Tue, 11 Nov 2014 01:21:19 +0800 MIME-Version: 1.0 Sent to CCL by: gajalakshmi [gaja2004_15_+_yahoo.co.in] --2063643590-1367366052-1415640079=:12416 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dr muthukumar sir,=0A=0A I need to calculate reorganization energy for my m= olecules. let me know the procedure for optimizing in cationic,anionic form= and also I need to =0A=0Aknow about E* + and E* -=0A=0A=0Awith regards,=0A= D. Gajalakshmi shivakumar --2063643590-1367366052-1415640079=:12416 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable
Dr muthukumar sir,

 I need= to calculate reorganization energy for my molecules. let me know the proce= dure for optimizing in cationic,anionic form and also I need to
=
know about E* + and E* -


=
with regards,
D. Gajalakshmi shivakumar

<= /div>

--2063643590-1367366052-1415640079=:12416--