From owner-chemistry@ccl.net Sun Jan 27 13:44:00 2008 From: "Jhashanath Adhikari jadhikari^-^clarku.edu" To: CCL Subject: CCL: Use of q-chem Message-Id: <-36120-080127134150-5363-c2sqHY18CXdcLDgThnYs2w_-_server.ccl.net> X-Original-From: "Jhashanath Adhikari" Date: Sun, 27 Jan 2008 13:41:46 -0500 Sent to CCL by: "Jhashanath Adhikari" [jadhikari]*[clarku.edu] Hi, I would be grateful if you let us know about the use of q-chem software for chemical shielding tensor calculation of transition metal elements, eg., Mo, Zr etc.... The user's manual and the web page does not clearly state this with time required for small or large cases. Thanking you. Sincerely J Adhikari From owner-chemistry@ccl.net Sun Jan 27 16:29:00 2008 From: "Kayla M Keller k.keller[]sussex.ac.uk" To: CCL Subject: CCL:G: G03 Split Basis Set Problems Message-Id: <-36121-080126120541-21021-EPGLjr8J1kP8BVMLkvnPwg-x-server.ccl.net> X-Original-From: "Kayla M Keller" Date: Sat, 26 Jan 2008 12:05:38 -0500 Sent to CCL by: "Kayla M Keller" [k.keller/a\sussex.ac.uk] Hello all, I am relatively new to the field and have recently encountered a problem. I am trying to run a G03 calculation for SbF5 + FCH3 with a split basis (an ECP such as LanL2DZ for Sb and some other basis for the rest of the atoms) using the Gen keyword. However, I keep getting the following warning message: Warning! Sb atom 1 has 51 valence electrons but only 8 basis functions. This is less than a minimal basis set! It also tells me that I have 57 alpha electrons and 57 beta electrons - this is equal to the total number of electrons in the system including the core on Sb that should be frozen. Other things I have tried include but are not limited to: Using the GenECP keyword - the calculation would not run at all. Copying in the basis functions from the http://gnode2.pnl.gov/bse/portal website - this gave a warning that Sb had 51 electrons and 16 basis functions. Has anyone else encountered this problem and found a solution? Here is part of one of my input files: # HF/Gen Opt gfoldprint pop=full #P GFINPUT IOP(6/7=3) Sb-LanL2DZ C_H_F-6-311++G** 0 1 Sb 0.371710 -0.011680 0.000000 F 0.530565 1.292165 -1.313374 F -0.250587 -1.205474 1.295313 F 2.130857 -0.574241 0.000002 F 0.530556 1.292153 1.313388 F -0.250580 -1.205462 -1.295327 F -1.654530 0.536415 -0.000002 C -3.066888 -0.039248 0.000000 H -3.675956 0.846378 -0.000010 H -3.103222 -0.617626 -0.906592 H -3.103226 -0.617609 0.906602 C H F 0 6-311++G** **** Sb 0 LanL2DZ **** Thanks in advance, Kayla -- Kayla M. Keller Computational Inorganic Chemistry Turner Group Department of Chemistry University of Sussex Falmer Brighton BN1 9QJ UK k.keller:-:sussex.ac.uk