From owner-chemistry@ccl.net Sat Aug 1 06:35:01 2009 From: "luisfer(-)edu.xunta.es" To: CCL Subject: CCL:G: G03 job stopped without error Message-Id: <-39901-090731201640-8777-/u3ZiwAg6l+5x5V5COcKIA/a\server.ccl.net> X-Original-From: Content-Disposition: inline Content-Language: gl Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=iso-8859-1 Date: Sat, 01 Aug 2009 00:08:44 +0200 MIME-Version: 1.0 Sent to CCL by: [luisfer[#]edu.xunta.es] Dear Sarah=2E For Dipole calculation you must use the value of =22a0=22=2C the radius = of the spherical solvent cavity=2E You can calculate this value using =22= Volume=22=2E If you don=27t define the the solvent cavity by means =22a0= =22 value the calculation wont can finish=2E If you need any help please=2C contact me=2E Best regards=2E =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D Luis F=2E R=2E V=E1zquez Obradoiro de Qu=EDmica Te=F3rica e Computacional Real Sociedad Espa=F1ola de Quimica=2E Grupo de F=EDsica At=F3mica y Mol= ecular Sociedde Portuguesa de Qu=EDmica=2E Grupo de Quimica F=EDsica R=FAa Tornos=2C 21=2C piso 3 15007 A Coru=F1a Tel=2E +34 676 300 472 Correo-e luisfer=40edu=2Exunta=2Ees =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D ----- Mensaxe orixinal ----- De=3A =22Sarah MOHAMED mohamedsarah78=5D=5F=5Byahoo=2Efr=22 =3Cowner-che= mistry=40ccl=2Enet=3E Data=3A Venres=2C Xullo 31=2C 2009 6=3A44 pm Asunto=3A CCL=3A G03 job stopped without error =3E = =3E Sent to CCL by=3A =22Sarah MOHAMED=22 =5Bmohamedsarah78() yahoo=2Ef= r=5D =3E Dear subscribers=2C =3E = =3E I am trying to calculate the energy of a dimer in water with = =3E =22dipole=22 keyword=2C but the calculations run during 1h30min=2C g= ive = =3E result (one value of energy)and stopped without any error=2E Here is= = =3E the route section of the input file=3A =3E =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F =3E =25chk=3Ddim=2Echk =3E = =3E =25mem=3D6MW =3E = =3E =25nproc=3D1 =3E = =3E Will use up to 1 processors via shared memory=2E =3E = =3E Default route=3A MaxDisk=3D2000MB =3E = =3E --------------------------------------------------------------------= =3E -- =3E = =3E =23 b3lyp/6-31g* opt=3D(z-matrix=2Cmaxcycle=3D200) scf=3Dtight Nosym= m scrf=3D(solv =3E = =3E ent=3Dwater=2Cdipole) geom=3Dconnectivity =3E =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F =3E a and 78=2E39 (dielectric constant of water) are also introduced in = =3E the end of the input file=2E =3E = =3E And the end of the output file is given below=3A =3E = =3E =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F =3E Hexadecapole moment (field-independent basis=2C Debye-Ang**3)=3A =3E = =3E XXXX=3D -2162=2E9917 YYYY=3D-19582=2E0964 ZZZZ=3D -3281=2E9553 XXXY=3D= -1715=2E6801 =3E = =3E XXXZ=3D 118=2E3461 YYYX=3D -2447=2E0361 YYYZ=3D 506=2E5864 ZZZX=3D 5= 7=2E1458 =3E = =3E ZZZY=3D 430=2E5029 XXYY=3D -2844=2E3671 XXZZ=3D -975=2E4871 YYZZ=3D = -2746=2E7056 =3E = =3E XXYZ=3D 476=2E5247 YYXZ=3D 563=2E6553 ZZXY=3D -566=2E3473 =3E = =3E N-N=3D 2=2E157867004169D+03 E-N=3D-7=2E176890752281D+03 KE=3D 1=2E21= 1076238965D+03 =3E =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F=5F= =5F=5F=5F=5F=5F =3E = =3E Could you kindly help me to find the error and resolve the problem=2E= =3E = =3E Thank you very much for all your help and for any input file=2E =3E With best considerations=2E =3E = =3E = =3E = =3E -=3D This is automatically added to each message by the mailing = =3E script =3D- =3E To recover the email address of the author of the message=2C please = =3E changethe strange characters on the top line to the =40 sign=2E You = can = =3E alsolook up the X-Original-From=3A line in the mail header=2E =3E = =3E E-mail to subscribers=3A CHEMISTRY=40ccl=2Enet or use=3A =3E http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage =3E = =3E E-mail to administrators=3A CHEMISTRY-REQUEST=40ccl=2Enet or use =3E http=3A//www=2Eccl=2Enet/cgi-bin/ccl/send=5Fccl=5Fmessage =3E = =3E Subscribe/Unsubscribe=3A = =3E http=3A//www=2Eccl=2Enet/chemistry/sub=5Funsub=2Eshtml =3E = =3E Before posting=2C check wait time at=3A http=3A//www=2Eccl=2Enet =3E = =3E Job=3A http=3A//www=2Eccl=2Enet/jobs = =3E Conferences=3A = =3E http=3A//server=2Eccl=2Enet/chemistry/announcements/conferences/ =3E Search Messages=3A http=3A//www=2Eccl=2Enet/chemistry/searchccl/inde= x=2Eshtml =3E = =3E If your mail bounces from CCL with 5=2E7=2E1 error=2C check=3A =3E http=3A//www=2Eccl=2Enet/spammers=2Etxt =3E = =3E RTFI=3A http=3A//www=2Eccl=2Enet/chemistry/aboutccl/instructions/ =3E = =3E = =3E From owner-chemistry@ccl.net Sat Aug 1 15:08:00 2009 From: "aditya khandavelli svk003:-:latech.edu" To: CCL Subject: CCL: difference between CI single and double excitations Message-Id: <-39902-090801061340-1739-Py38Amero/8BkfDxWVhpHg**server.ccl.net> X-Original-From: aditya khandavelli Content-Type: multipart/alternative; boundary=000e0cd6a9fc74fcea047010e4a9 Date: Sat, 1 Aug 2009 04:09:21 -0500 MIME-Version: 1.0 Sent to CCL by: aditya khandavelli [svk003++latech.edu] --000e0cd6a9fc74fcea047010e4a9 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Dr. Close & Dr. Sukumar, My special thanks to you for responding. I actually performed ground state optimization on a system using a DFT technique. After that i want to optimize the excited states of that system, for that i wanted to use CI method. I was confused with the CIS and CID methods and which one to use and which one is more accurate. And one more question i would like to ask you is about the restricted CI and unrestricted CI, the difference between the two. Kindly help me in this regard. I thank you one again for your help Regards, Aditya Khandavelli. --000e0cd6a9fc74fcea047010e4a9 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dr. Close & Dr. Sukumar,

My special thanks to you fo= r responding. I actually performed ground state optimization on a system us= ing a DFT technique. After that =A0i want to optimize the excited states of= that system, for that i wanted to use CI method. I was confused with the C= IS and CID methods and which one to use and which one is more accurate. And= one more question i would like to ask you is about the restricted CI and u= nrestricted CI, the difference between the two. Kindly help me in this rega= rd. I thank you one again for your help

Regards,
Aditya Khandavelli.


--000e0cd6a9fc74fcea047010e4a9-- From owner-chemistry@ccl.net Sat Aug 1 21:44:00 2009 From: "John McKelvey jmmckel[]gmail.com" To: CCL Subject: CCL: ZINDO Documentation Message-Id: <-39903-090801214229-10936-VbnhnGc0j8wzZqoCpsrDvA||server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=0016e647130a90539a04701ec38d Date: Sat, 1 Aug 2009 21:42:19 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel---gmail.com] --0016e647130a90539a04701ec38d Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 7bit Hello... Of all people I should have a copy of the ZINDO documentation... but alas... over time it has disappeared. Doues nayone have a copy of the documentation that came from Zerrner, or from someone in his group, before he died, and the code went to Accelyris? Many thanks! John McKelvey --0016e647130a90539a04701ec38d Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello...

Of all people I should have a copy of the ZINDO documentati= on... but alas... over time it has disappeared.=A0 Doues nayone have a copy= of the documentation that came from Zerrner, or from someone in his group,= before he died, and the code went to Accelyris?

Many thanks!

John McKelvey
--0016e647130a90539a04701ec38d--