CCL:G: using IGLO III basis set with ORCA

 Sent to CCL by: "Pablo Vitoria"[pablo.vitoria : ehu.es]
 Hi Silviu,
 After checking EMSL Gaussian basis set database
 (http://www.emsl.pnl.gov/forms/basisform.html), IGLO-III
 seems to be
 only defined for H,B-F,Al-Cl.
 Best regards
 Pablo
 > Sent to CCL by: Silviu Zilberman [silviu\a/Princeton.EDU]
 > Dear all,
 >
 > I am trying to use the IGLO-III basis set with ORCA electronic structure
 > code:
 >
 > The input file:
 >
 > ! UKS B3LYP TightSCF Grid4 NoFinalGrid Direct
 >
 > * xyz -2 2
 >   Fe      4.593780000000      6.017220000000      6.643930000000
 >   Fe      7.254070000000      5.607850000000      6.765160000000
 >   S      6.027590000000      6.951800000000      8.245640000000
 >   S      6.124800000000      6.842950000000      5.076680000000
 >   S      9.177150000000      7.063250000000      6.722350000000
 >   ...
 >
 > *
 >
 > %basis
 >        basis VTZP
 >        newgto Fe "IGLOIII" end
 >        newgto S "VTZPP" end
 > end
 >
 >
 > Output :
 >
 >                                  *****************
 >                                  * O   R   C   A *
 >                                  *****************
 >
 >            --- An Ab Initio, DFT and Semiempirical electronic structure
 > package ---
 >
 >                   ###################################################
 >                   #                     -***-                       #
 >                   #           Developed by Frank Neese              #
 >                   # Max Planck Institute for Bioinorganic Chemistry #
 >                   #                D-45470 Muelheim/Ruhr            #
 >                   #                    Germany                      #
 >                   #            neese,mpi-muelheim.mpg.de            #
 >                   #                                                 #
 >                   #                All rights reserved              #
 >                   #                     -***-                       #
 >                   ###################################################
 >
 >                          Program Version 2.4 - Revision 45 -
 >                                 (SVN: $Rev: 453$)
 >                 ($Date: 2006-01-17 09:51:06 +0100 (Tue, 17 Jan 2006) $)
 >
 > Your calculation uses basis functions from basis IGLO-III
 > Please cite in your paper:
 >    W. Kutzelnigg, U. Fleischer, M. Schindler, The IGLO-Method: Ab Initio
 >    Calculation and Interpretation of NMR Chemical Shifts and Magnetic
 >    Susceptibilities, Springer-Verlag, Heidelberg, 1990, vol. 23.
 > Basis-String:IGLOIIIError: no functions are added for atom-no 26
 > Error: no functions are added for atom-no 26
 >
 >
 > If I remove the basis change for Fe, it runs without a problem.
 >
 > Could anyone suggest a way out, or point me to my error?
 >
 > Thanks, Silviu.>
 >
 >
 >
 --
 ********************************
 Pablo Vitoria Garcia
 Dpto. Química Inorgánica, Fac. Ciencias
 Universidad del País Vasco (UPV/EHU)
 Aptdo. 644, 48080 Bilbao (Bizkaia)
 Tfno. +34 946015992
 Fax   +34 946013500
 ********************************