From owner-chemistry@ccl.net Tue Feb 7 07:59:01 2012 From: "phamphat tan phamptan864_+_yahoo.com.vn" To: CCL Subject: CCL: breaking C-Br bond Message-Id: <-46254-120206224618-20648-MctfRSDE1MLE+QRot1W6wg],[server.ccl.net> X-Original-From: phamphat tan Content-Type: multipart/alternative; boundary="763703126-154074899-1328586368=:65097" Date: Tue, 7 Feb 2012 11:46:08 +0800 (SGT) MIME-Version: 1.0 Sent to CCL by: phamphat tan [phamptan864(~)yahoo.com.vn] --763703126-154074899-1328586368=:65097 Content-Type: text/plain; charset=utf-8 Content-Transfer-Encoding: quoted-printable Dear Sir,=0AWould you like to gelp me a problem following:=0AI opt tertbuth= ylbromur (Me)3C-Br in H2O from formular be optimized in gas phase with keyw= ords: =0A=0A# opt b3lyp/6-31+g(d) scrf=3D(solvent=3Dwater) nosymm geom=3Dco= nnectivity=0Ascf=3Dtight=0A0 1=0AThe program normally ended, but open file = .out the structure was broken C-Br bond.=0AThanks=0ABest regards.=0A --763703126-154074899-1328586368=:65097 Content-Type: text/html; charset=utf-8 Content-Transfer-Encoding: quoted-printable

Dear Sir,

<= div>Would you like to gelp me a problem following:

I opt tertbuth= ylbromur (Me)3C-Br in H2O from formular be optimized in gas phase with keyw= ords:

# opt b3lyp/6-31+g(d) scr= f=3D(solvent=3Dwater) nosymm geom=3Dconnectivity
scf=3Dtight

<= span style=3D"font-weight: bold;">0 1

The pro= gram normally ended, but open file .out the structure was broken C-Br bond.=

Thanks

Best regards.

--763703126-154074899-1328586368=:65097-- From owner-chemistry@ccl.net Tue Feb 7 10:41:00 2012 From: "Gkourmpis, Thomas Thomas.Gkourmpis:_:borealisgroup.com" To: CCL Subject: CCL: breaking C-Br bond Message-Id: <-46255-120207093434-25692-/jgHoIzzWk9UoKMjo01e8g**server.ccl.net> X-Original-From: "Gkourmpis, Thomas" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_2BD27C21A5B53C4AB53F403FC915A182195482FD01CMS02mignetwo_" Date: Tue, 7 Feb 2012 15:34:22 +0100 MIME-Version: 1.0 Sent to CCL by: "Gkourmpis, Thomas" [Thomas.Gkourmpis:_:borealisgroup.com] --_000_2BD27C21A5B53C4AB53F403FC915A182195482FD01CMS02mignetwo_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 V2hhdCBleGFjdGx5IGRvIHlvdSBtZWFuIGJ5IGJyb2tlbiBib25kPw0KDQpJcyB0aGUgZGlzdGFu Y2UgYmV0d2VlbiBDIGFuZCBCciBsYXJnZXIgdGhhbiBpdCBzaG91bGQgb3IgdGhlIGJvbmQgaXMg aW52aXNpYmxlIGluIEdhdXNzVmlldz8gKEJhc2VkIG9uIHRoZSBpbnB1dCB5b3UgZ2F2ZSBJIGFz 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--_000_2BD27C21A5B53C4AB53F403FC915A182195482FD01CMS02mignetwo_-- From owner-chemistry@ccl.net Tue Feb 7 11:23:01 2012 From: "Edward Holland hollandej^Cardiff.ac.uk" To: CCL Subject: CCL: Acetonitrile PCM in GAMESS Message-Id: <-46256-120207111911-17102-VSuGHVlIiG+LOBqFUxVY6A-$-server.ccl.net> X-Original-From: Edward Holland Content-Type: multipart/alternative; boundary="Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C" Date: Tue, 7 Feb 2012 16:18:57 +0000 Mime-Version: 1.0 (Apple Message framework v1251.1) Sent to CCL by: Edward Holland [hollandej-x-Cardiff.ac.uk] --Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=us-ascii Hi All, I was wondering is anyone had a reference for the physical quantities = required by gamess to run a PCM calculation in acetonitrile. I've copied = the relevant section from the gamess manual below. Thanks for your help Ed Holland --- the next 8 values define the solvent, if SOLVNT=3DINPUT: = =20 = =20 RSOLV =3D the solvent radius, in units Angstrom = =20 EPS =3D the dielectric constant = =20 EPSINF =3D the dielectric constant at infinite frequency. = =20 This value must be given only for RUNTYP=3DTDHF, = =20 if the external field frequency is in the optical = =20 range and the solvent is polar; in this case the = =20 solvent response is described by the electronic = =20 part of its polarization. Hence the value of the = =20 dielectric constant to be used is that evaluated = =20 at infinite frequency, not the static one (EPS). = =20 This value also must be given for TD-DFT/PCM, = =20 when NONEQ is selected in $TDDFT. = =20 For nonpolar solvents, the difference between = =20 the two is almost negligible. = =20 TCE =3D the thermal expansion coefficient, in units 1/K = =20 VMOL =3D the molar volume, in units ml/mol = =20 STEN =3D the surface tension, in units dyne/cm = =20 DSTEN =3D the thermal coefficient of log(STEN) = =20 CMF =3D the cavity microscopic coefficient =20 --Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C Content-Transfer-Encoding: 7bit Content-Type: text/html; charset=us-ascii Hi All,

I was wondering is anyone had a reference for the physical quantities required by gamess to run a PCM calculation in acetonitrile. I've copied the relevant section from the gamess manual below.

Thanks for your help

Ed Holland

--- the next 8 values define the solvent, if SOLVNT=INPUT:                      
                                                                                
RSOLV  = the solvent radius, in units Angstrom                                  
EPS    = the dielectric constant                                                
EPSINF = the dielectric constant at infinite frequency.                         
         This value must be given only for RUNTYP=TDHF,                         
         if the external field frequency is in the optical                      
         range and the solvent is polar; in this case the                       
         solvent response is described by the electronic                        
         part of its polarization.  Hence the value of the                      
         dielectric constant to be used is that evaluated                       
         at infinite frequency, not the static one (EPS).                       
         This value also must be given for TD-DFT/PCM,                          
         when NONEQ is selected in $TDDFT.                                      
         For nonpolar solvents, the difference between                          
         the two is almost negligible.                                          
TCE    = the thermal expansion coefficient, in units 1/K                        
VMOL   = the molar volume, in units ml/mol                                      
STEN   = the surface tension, in units dyne/cm                                  
DSTEN  = the thermal coefficient of log(STEN)                                   
CMF    = the cavity microscopic coefficient

--Apple-Mail=_036DA1CF-C793-4030-9494-605E6C781C0C-- From owner-chemistry@ccl.net Tue Feb 7 12:53:00 2012 From: "Uko Maran uko---theor.chem.ut.ee" To: CCL Subject: CCL: QSAR2012 in June, Tallinn (Estonia) Message-Id: <-46257-120207123903-11739-GrLzU+N0/v4gWg7BmapThQ]~[server.ccl.net> X-Original-From: Uko Maran Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Tue, 7 Feb 2012 19:38:54 +0200 MIME-Version: 1.0 Sent to CCL by: Uko Maran [uko],[theor.chem.ut.ee] Dear All The 15th International Workshop on Quantitative Structure-Activity Relationships in Environmental and Health Sciences (QSAR2012), will be held on June 18-22, 2012 in Tallinn, Estonia. See web-page for detailed information: http://qsar2012.ut.ee Please note following deadlines for the workshop: 20 February 2012 - Abstract submission (both oral and poster presentations) 20 March 2012 - Early registration deadline Yours sincerely, Uko Maran QSAR2012 chair -- Uko Maran, PhD Institute of Chemistry, University of Tartu, 14A Ravila Str., Tartu 50411, Estonia [e] uko.maran#,#ut.ee [p] (+372) 7 375 254 [f] (+372) 7 375 264 -- From owner-chemistry@ccl.net Tue Feb 7 13:28:00 2012 From: "Ram Shankar S ramchemistry2011]=[gmail.com" To: CCL Subject: CCL: How can be separate CH-pi and pi-pi interaction? Message-Id: <-46258-120207132241-5153-WH7R7wORUPmkBJjRCnu+ew{:}server.ccl.net> X-Original-From: "Ram Shankar S" Date: Tue, 7 Feb 2012 13:22:30 -0500 Sent to CCL by: "Ram Shankar S" [ramchemistry2011|gmail.com] Dear All, How can we separate CH-pi and pi-pi interaction into strong, moderate and weak based on the bond distance and bond angles (geometrical parameters) in pure organic substances? Whether is there any reference available for this? On what basis this kind of interactions (CH-pi and pi-pi) is separated, and I would like to know how this CH-pi and pi-pi interactions can be classified as strong, moderate and weak.Please help me in this regards. Thanks in advance With Regards, RAAM From owner-chemistry@ccl.net Tue Feb 7 17:48:01 2012 From: "JJ Liu j.liu(~)louisville.edu" To: CCL Subject: CCL: excitation energies from ZIndo calcualtions Message-Id: <-46259-120207160926-20625-6/BZbTAgdbwf7u3KvpZxCQ---server.ccl.net> X-Original-From: "JJ Liu" Date: Tue, 7 Feb 2012 16:09:25 -0500 Sent to CCL by: "JJ Liu" [j.liu:-:louisville.edu] Hi, All My ZIndo calculation gives me the excitation energies. I know experimentally the S1-->S0 energy. So, should I shift all the excitation energies, or should I scale them? Thank you J.J. From owner-chemistry@ccl.net Tue Feb 7 18:59:00 2012 From: "John McKelvey jmmckel+/-gmail.com" To: CCL Subject: CCL: excitation energies from ZIndo calcualtions Message-Id: <-46260-120207185636-26547-TETc0Zhl+ZDJeYPTyxbngw::server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=14dae9c09a9e056b2c04b86887bf Date: Tue, 7 Feb 2012 18:56:28 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel : gmail.com] --14dae9c09a9e056b2c04b86887bf Content-Type: text/plain; charset=ISO-8859-1 Any method has to be calibrated, particularly ZINDO and other semiempirical methods, even ab initio and DFT. Do a modest set of test molecules with geometries from methods like B3LYP/6-31G* in order to eliminate geometry as a contributing factor. John McKelvey On Tue, Feb 7, 2012 at 4:09 PM, JJ Liu j.liu(~)louisville.edu < owner-chemistry++ccl.net> wrote: > > Sent to CCL by: "JJ Liu" [j.liu:-:louisville.edu] > Hi, All > > My ZIndo calculation gives me the excitation energies. I know > experimentally > the S1-->S0 energy. So, should I shift all the excitation energies, or > should I > scale them? > > Thank you > > J.J.> > > -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel++gmail.com --14dae9c09a9e056b2c04b86887bf Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Any method has to be calibrated, particularly ZINDO and other semiempirical= methods, even ab initio and DFT.=A0 Do a modest set of test molecules with= geometries from methods like B3LYP/6-31G* in order to eliminate geometry a= s a contributing factor.

John McKelvey

On Tue, Feb 7, = 2012 at 4:09 PM, JJ Liu j.liu(~)louisvill= e.edu <= owner-chemistry++ccl.net> wrote:

Sent to CCL by: "JJ =A0Liu" [j.liu:-:louisville.edu]
Hi, All

My ZIndo calculation gives me the excitation energies. I know experimentall= y
the S1-->S0 energy. So, should I shift all the excitation energies, or s= hould I
scale them?

Thank you

J.J.

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--
John McKelvey
10819 = Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel++gmail.com
--14dae9c09a9e056b2c04b86887bf--