From owner-chemistry@ccl.net Sat Nov 22 03:24:00 2008 From: "Marcel Swart marcel.swart*_*icrea.es" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38138-081122032113-15727-+gEolFXpKDC4Q7iroNOiTg#,#server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 22 Nov 2008 08:20:59 +0100 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart]^[icrea.es] See http://bse.pnl.gov/bse This website allows to select the basis set and the element, and it will give the input for any of a number of QC programs, among which also G03 (Gaussian94 format). Quoting "sachin Tyagi styagi2:+:uic.edu" : > > Sent to CCL by: "sachin Tyagi" [styagi2,uic.edu] > Could any body please tell me how to assign different basis sets for =20 > different atoms. I read in few books and checked some sample input =20 > file and I tried using Keyword GEN and at the end of molecule =20 > specifications I assigned the basis sets, (6-31G, LanL2DZ). But I am =20 > getting the following error: > > General basis read from cards: (5D, 7F) > WANTED AN INTEGER AS INPUT. > FOUND A FLOATING POINT NUMBER AS INPUT. > 1 2 1.0 5 2.0 22 1.0 > > > > ? > Error termination via Lnk1e in /usr/common/g03/l301.exe at Fri Nov 21 > > It would be a great help if you could suggest me what basis sets =20 > should I be using for Iodine and transition metal atoms (Rhodium and =20 > Copper). > > Thanks > > Regards > > Sachin > > > > -=3D This is automatically added to each message by the mailing script =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=3D=3D=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart###icrea.es marcel.swart###udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =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=3D=3D=3D=3D From owner-chemistry@ccl.net Sat Nov 22 05:36:00 2008 From: "Daniel Jana dfjana|gmail.com" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38139-081122052252-23969-U8S5dE6NcecHXrJ3Sk0TsA[A]server.ccl.net> X-Original-From: Daniel Jana Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 22 Nov 2008 11:22:34 +0100 MIME-Version: 1.0 Sent to CCL by: Daniel Jana [dfjana-#-gmail.com] Marcel Swart marcel.swart*_*icrea.es wrote: > > Sent to CCL by: Marcel Swart [marcel.swart]^[icrea.es] > See http://bse.pnl.gov/bse > > This website allows to select the basis set and the element, > and it will give the input for any of a number of QC programs, > among which also G03 (Gaussian94 format). There's a minor error though in the basis sets for Gaussian (I think only after the latest look change). The basis set you get from there start with a '*****' string. Gaussian wants the basis set list to start with the symbol of an element, not with asterisks. Taking that line out solves the problem. Daniel From owner-chemistry@ccl.net Sat Nov 22 06:42:01 2008 From: "Janjua Ramzan Saeed janjua^_^nenu.edu.cn" To: CCL Subject: CCL: Abbreviation of SCI and ISI Message-Id: <-38140-081122063956-25456-1b0gFmq+9LKAduNV6os+8g[A]server.ccl.net> X-Original-From: "Janjua Ramzan Saeed" Date: Sat, 22 Nov 2008 06:39:47 -0500 Sent to CCL by: "Janjua Ramzan Saeed" [janjua^_^nenu.edu.cn] Dear, Friends! SCI and ISI both stand for what w.r.t impact factor of Journals ? Thanks in anticipation! Janjua PhD Scholar P.R.CHINA From owner-chemistry@ccl.net Sat Nov 22 07:25:00 2008 From: "Ol Ga eurisco1%x%pochta.ru" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38141-081122071624-10504-KloMHzOWJw7bi87LF5a3jg a server.ccl.net> X-Original-From: "Ol Ga" Date: Sat, 22 Nov 2008 07:16:21 -0500 Sent to CCL by: "Ol Ga" [eurisco1_+_pochta.ru] Dear sachin Tyagi, About your input : you should use keyword pseudo=read in addition of GEN. I made some threads in CCL about this subject, e.g. http://www.ccl.net/chemistry/resources/messages/2008/07/14.004-dir/index.html http://www.ccl.net/cgi-bin/ccl/message-new?2008+07+14+007+raw and, please, dont forget to type 6d 10f (explicit definitions are more reliable) if you use 6-31G* basis set. Obviously, you can find in CCL many other messages of CCLers with correct route cards in similar cases. What ECP + basis set(s) are you better to use? It is difficult to answer. But there are general suggestions: dont forget polarization functions; triple exponential basis sets are more reliable than bi-exponential basis sets; possible, ECP (small core) from Stuttgart-Dresden group in more reliable than ECP from Los-Alamos. Sincerely, Ol Ga > Sent to CCL by: "sachin Tyagi" [styagi2,uic.edu] > Could any body please tell me how to assign different basis sets > for different atoms. I read in few books and checked some sample > input file and I tried using Keyword GEN and at the end of molecule > specifications I assigned the basis sets, (6-31G, LanL2DZ). But I am getting the following error: > General basis read from cards: (5D, 7F) > WANTED AN INTEGER AS INPUT. > FOUND A FLOATING POINT NUMBER AS INPUT. > 1 2 1.0 5 2.0 22 1.0 > > > > ? > Error termination via Lnk1e in /usr/common/g03/l301.exe at Fri Nov 21 > It would be a great help if you could suggest me what basis sets > should I be using for Iodine and transition metal atoms (Rhodium and Copper). > Thanks > Regards > Sachin From owner-chemistry@ccl.net Sat Nov 22 21:26:00 2008 From: "Yi-wen Dong typ2469+*+163.com" To: CCL Subject: CCL: How to add the geometry cycles in optimization by ORCA Message-Id: <-38142-081122212418-30344-RwfKvVQGXEpiuB5zSlYXlw _ server.ccl.net> X-Original-From: "Yi-wen Dong" Date: Sat, 22 Nov 2008 21:24:15 -0500 Sent to CCL by: "Yi-wen Dong" [typ2469[]163.com] Dear all, I have just optimized a Mo(VI) complex by semiempirical ZNDDO/1 using ORCA program package and the work was failured due to the small geometry cycles. Would you like to tell me how to add the geometry optimization cycles need in optimization calculation? Thank you in advance. Best wishes! Yi-Wen Dong