From owner-chemistry@ccl.net Sat Aug 3 12:08:00 2013 From: "Salter-Duke, Brian James - brian.james.duke(_)gmail.com" To: CCL Subject: CCL:G: spherical harmonics in terms of cartesians in G09 Message-Id: <-49051-130802222704-16042-DgO5EvwhqLcQx0gI6Pa8xw : server.ccl.net> X-Original-From: "Salter-Duke, Brian James -" Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Sat, 3 Aug 2013 12:26:45 +1000 MIME-Version: 1.0 Sent to CCL by: "Salter-Duke, Brian James -" [brian.james.duke,+,gmail.com] Can anyone point me to a source that clearly and simply lists the spherical harmonic normalised primitive basis functions used in Gaussian09 in terms of the normalised primitive cartesians, preferably with the normalisation factors? The former are labeled in order:- D 0 D+1 D-1 D+2 D-2 F 0 F+1 F-1 F+2 F-2 F+3 F-3 G 0 G+1 G-1 G+2 G-2 G+3 G-3 G+4 G-4 and so on for H and I. I want to know the exact expressions for these in terms of the cartersians:- XX YY ZZ XY XZ YZ XXX YYY ZZZ XYY XXZ XZZ YZZ YYZ XYZ etc. There are lots of papers that address how this is done in general, such as the paper by Schlegel and Frisch (IJQC, 54, 83-87, 1995), but I want a simple list. I have found it very hard to find such a list. Is there one in the Gaussian documentation or the Gaussian code? I did find this in the documentation for Horton:- http://theochem.github.io/horton/tut_gaussian_basis.html#introduction Can anyone tell me whether these are in the same order as Gaussian and whether the cartesians are normalised? That Horton list is the kind of thing I am looking for, but I need to be clear about the order and the normalisation. Any help would be appreciated. Regards from a cool winter down under, even though they tell me Melbourne had its hottest ever July this year. Brian. -- Brian Salter-Duke (Brian Duke) Brian.Salter-Duke,,monash.edu Adjunct Associate Professor Monash Institute of Pharmaceutical Sciences Monash University Parkville Campus, VIC 3052, Australia From owner-chemistry@ccl.net Sat Aug 3 19:49:00 2013 From: "rayen mahi mahi.rayen]|[gmail.com" To: CCL Subject: CCL:G: counterpoise-corrected energy with ONIOM Message-Id: <-49052-130803192635-7620-+7jhMvvcOLgVhlXMWI01kQ|a|server.ccl.net> X-Original-From: "rayen mahi" Date: Sat, 3 Aug 2013 19:26:34 -0400 Sent to CCL by: "rayen mahi" [mahi.rayen-x-gmail.com] Hi all I used the oniom method to calculate the energy of optimization of a complex , now I want to calculate the binding energy of this complex. Knowing that to calculate the binding energy it is necessary to used the counterpoise-corrected energy. But I read from users reference of gaussian09 (G09 keyword: counterpoise) counterpoise calculations cannot be used with ONIOM so what can I do for this purpose. Thank you for your help Best regards rayen mahi mahi.rayen ~ gmail.com