From ehlers@sg1501.chemie.uni-marburg.de Wed Jul 7 07:38:49 1993 From: ehlers@sg1501.chemie.uni-marburg.de (Andreas Ehlers) Message-Id: <9307070738.AA22334@sg1501.chemie.uni-marburg.de> Subject: urgent To: chemistry@ccl.net Date: Wed, 7 Jul 93 7:38:49 GMT Dear Netters, I am looking for the experimental atomic exitation energies from the high-spin ground-state to the lowest singulet-S (4s2 3d4) state of Chromium and Tngsten. They are not contained in our (a little bit old) version of C. H. Moore's table of 'Atomic energy levels'. Thanks for any help. ============================================================================== = Andreas Ehlers - FB Chemie - Philipps Universitaet Marburg - = = - Hans Meerwein Str - 3550 Marburg - Germany - = = - 06421 / 285561 = = - [ ehlers@sg1501.chemie.uni-marburg.de ] = ============================================================================== From ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Wed Jul 7 14:23:01 1993 Date: Wed, 07 Jul 1993 14:23:01 +0000 (O) From: ALHINAI%EGFRCUVX.BITNET@phem3.acs.ohio-state.edu Subject: Diffuse d and p functions To: CHEMISTRY@ccl.net Message-Id: <01H09GTFS3PE0004KQ@EGFRCUVX.BITNET> Dear netters , The diffuse d functions for transition metals mentioned in papers are either energy optimized , even tempered or well tempered . Is somebody out there experienced with the effect of using those kinds of functions on the energy and geometry of transition metal complexes ? Also I would appericiate any help in finding those functions , specially the ones prepared form molecular rather than atomic calculations for the basis set published by Shaefer et. al. in JCP vol 97 ( sorry, can't remember the page ). By the way , how old is this group ? Ashraf From djh@ccl.net Wed Jul 7 09:47:38 1993 From: David Heisterberg Date: Wed, 7 Jul 1993 13:47:38 -0400 Message-Id: <199307071747.AA00759@xipe.ccl.net> To: chemistry@ccl.net Subject: variable MDRCRS in MOPAC 93 MDRCRS, used in DRC and PRTDRC, doesn't appear to be defined anywhere. I assume this is a flag to indicate that a DRC calculation is to be restarted. Does anyone know the appropriate circumstance under which it should be set? -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From djh@ccl.net Wed Jul 7 11:09:13 1993 From: David Heisterberg Date: Wed, 7 Jul 1993 15:09:13 -0400 Message-Id: <199307071909.AA00771@xipe.ccl.net> To: chemistry@ccl.net Subject: another MOPAC93 question In GREENF, there's a variable M2 that's never defined. Does anyone know if that's just a typo and should be MM? -- David J. Heisterberg (djh@ccl.net) Gee, it's so beautiful, I gotta The Ohio Supercomputer Center give somebody a sock in the jaw. Columbus, Ohio -- Little Skippy (Percy Crosby) From hughc@extro.ucc.su.OZ.AU Thu Jul 8 21:02:20 1993 Date: Thu, 8 Jul 1993 11:02:20 +1000 From: Hugh Capper Message-Id: <199307080102.AA23114@extra.ucc.su.OZ.AU> To: Chemistry@ccl.net Subject: Modelling of Zirconium Dear Everybody, I am looking for parameters for molecular modelling of Zirconium, particularly in ZiSiO4. Can anybody help me with this. Thank you in advance. Yours sincerely, Hugh Capper