From owner-chemistry@ccl.net Sun Nov 23 13:35:01 2008 From: "Sachin Tyagi sachintyagi1 * gmail.com" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38148-081123132845-31759-1R4IqcLSQ7t8nU1vHTpwLA{:}server.ccl.net> X-Original-From: Sachin Tyagi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sun, 23 Nov 2008 12:27:50 -0600 MIME-Version: 1.0 Sent to CCL by: Sachin Tyagi [sachintyagi1]=[gmail.com] Hi Ol Ga, Thanks for your reply, I tried the way u suggested me but I am still getting the same 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 If you want I can send you my input file as well. Please help, thanks in advance... Sachin Ol Ga eurisco1%x%pochta.ru wrote: > 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> > > >