From owner-chemistry#* at *#ccl.net Sun Nov 23 15:32:01 2008 From: "Ol Ga eurisco1=-=pochta.ru" To: CCL Subject: CCL:G: Re2:Gaussian error/basis sets Message-Id: <-38149-081123152609-6546-wwlhmYQsWxauwntyging6Q~~server.ccl.net> X-Original-From: "Ol Ga" Date: Sun, 23 Nov 2008 15:26:05 -0500 Sent to CCL by: "Ol Ga" [eurisco1]_[pochta.ru] Dear Sachin Tyagi, I prepared special for you an example. Please, see it below. I think you were better to include your input (possible a part of your input) in your first message. Sincerely, Ol Ga For instance, # hf/gen 6D 10F NoSymm pseudo=read opt Title Card Required 0 2 Cu -1.12321078 -0.95203662 2.44003108 I 1.37678922 -0.95203662 2.44003108 C -3.06321078 -0.95203662 2.44003108 C -3.76073222 -1.87998583 3.21388218 C -3.76071639 -0.02430264 1.66650427 C -5.15544414 -1.88056468 3.21362180 H -3.21053918 -2.61175996 3.82300944 C -5.15585427 -0.02411075 1.66689774 H -3.21111910 0.70725181 1.05666828 C -5.85327558 -0.95211409 2.44017023 H -5.70530701 -2.61235963 3.82306703 H -5.70553927 0.70775084 1.05722633 C -7.39327534 -0.95296913 2.44017045 H -7.74957292 -1.61744596 1.68094546 H -7.74976084 -1.27853559 3.39506551 H -7.75049164 0.03648011 2.24450053 {blank line} 14 15 16 0 sto-3g **** 13 0 SVP **** 11 12 7 9 0 svp **** 3 4 5 6 8 10 0 TZV **** 1 0 lanl2dz **** 2 0 SVP **** {blank line} 1 0 lanl2dz > 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>