From schrecke@zinc.chem.ucalgary.ca Fri Apr 26 13:26:52 1996 Received: from zinc.chem.ucalgary.ca for schrecke@zinc.chem.ucalgary.ca by www.ccl.net (8.7.1/950822.1) id MAA12339; Fri, 26 Apr 1996 12:12:19 -0400 (EDT) From: Received: by zinc.chem.ucalgary.ca (AIX 3.2/UCB 5.64/4.03) id AA20420; Fri, 26 Apr 1996 09:59:27 -0600 Message-Id: <9604261559.AA20420@zinc.chem.ucalgary.ca> Subject: Magnetic susceptibility - summary To: CHEMISTRY@www.ccl.net Date: Fri, 26 Apr 1996 09:59:25 -0600 (MDT) Reply-To: schrecke@zinc.chem.ucalgary.ca (Georg Schreckenbach) X-Mailer: ELM [version 2.4 PL23] Content-Type: text <<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<< I sent this mail yesterday but it seems that it went wrong somehow. Therefore, I am trying again -- my apologies if you got this message twice. >>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>> Dear netters, this is the summary to my recent question about computational methods to calculate magnetic susceptibilities. The collective wisdom of the net was again amazing, and I thank everybody who took the time to answer! This was my question: I am interested in calculations of the magnetic susceptibility, among other (static) magnetic properties. I know that the susceptibility is calculated in the IGLO program. I also know some references for this -- simply read about any IGLO paper. (good starting points are the various reviews of the IGLO method, e.g., W. Kutzelnigg et al, in: NMR Basic Principles and Progress, Vol.23, Springer-Verlag, Berlin, 1990, p. 165 W. Kutzelnigg et al, in: Nuclear Magnetic Shielding and Molecular Structure (W. Tossell, Ed.), NATO ASI Vol. C386, Kluwer, Dordrecht, 1993, p. 141 among others. The original references can be traced from the reviews) My question now is, are there other implementations of the susceptibility? I am curious about all kinds of methods, ab initio (like IGLO), DFT, semi-empirical ... ============================================================================== And here are the answers: ============================================================================== Steven Creve wrote Yes there are!! You should contact Denis R. Salahub: the calculation of all kinds of magnetic properties are implemented in his DFT-program: deMon. This program uses SOS-DFPT (=sum-over-states density functional perturbation theory) to calculate the second order properties in an IGLO manner. I would really appreciate it if you would send a summary of the answers to me or to the net, because I'm very interested in NMR & ESR parameters too. Thanks in advance Steven steven.creve@chem.kuleuven.ac.be ============================================================================== [Comment of G.S.:] I knew the work of Malkin / Salahub / Kaupp et al. myself but I hadn't come across anything about the susceptibility. Therefore, I doubt that the magnetic susceptibility is one of the many properties in deMon (cf. also the letter of Martin Kaupp below that doesn't mention anything like that) Maybe someone can update me with an appropriate literature reference about this point? ============================================================================== Doug Fox writes: Gaussian 94 can compute the susceptibility for the two multiple gauge methods implemented, CSGT and IGAIM, for both HF and DFT methods. Douglas J. Fox Director of Technical Support help@gaussian.com ============================================================================== Pascal Hebant writes: Hi, I am interested with the answers you will get Regards Pascal ***************************************************************************** Pascal HEBANT Laboratoire d'Electrochimie et de Chimie Analytique Ecole Nationale Superieure de Chimie de Paris 11 rue Pierre et Marie Curie 75005 Paris FRANCE tel: 33 (1) 44 27 66 94 fax: 33 (1) 44 27 67 50 http://alcyone.enscp.jussieu.fr/Pages/LECA/Electrochimie.html ***************************************************************************** ============================================================================== Kenneth Ruud writes: Hi! I can recommend our program DALTON (http://www.uio.no/~kenneth/hersiraba.html), which will give you magnetizabilities as the SCF and MCSCF level using London atomic orbitals (GIAOs). The SCF results using basis sets of DZP quality gives you results within 2% of the Hartree-Fock limit, which is significantly better than IGLO (which uses completeness relations in their derivations). We are not planning to distribute it freely before 1.January 1997, but if you are interested, we can probably provide you with something. Apart from that I guess you have the CADPAC program (DFT magnetizabilities with conventional orbitals), the program provided by Bader through the Gaussian94 code (I haven't seen calculations with small basis sets, so I don't know exactly how good it performs), but there exist a theory with supposedly better basis set convergence version in the SYSPRO(?) (can't quite recall) by Lazzeretti and coworkers. There is also the so called gauge invariant approach by Geertsen. Bishop and Cybulski has also the possibility of calculating MP2 magnetizabilities using conventional orbitals. If you are interested in any (or all) of these methods, please let me know, and I will provide you with proper references. Best regards, Kenneth _______________________________________________________________________________ Kenneth Ruud, Ph.d.-student in Chemical Physics at the Department of Chemistry, University of Oslo, Norway. E-mail: kenneth@dalton.uio.no I don't know what the computer language of the year 2000 will look like, but I know it will be called FORTRAN. _______________________________________________________________________________ ============================================================================== [Comment from G.S.] I asked him for the references so that I could add them to the summary. Here they are: ============================================================================== Hi, Georg! I hope you don't mind BiBTeX style, as it is the easiest for me. References to our own work with GIAOs: AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and H.J.Aa.Jensen}, KEY = {Hartree-Fock limit magnetizabilities from London orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 99 , YEAR = 1993 , PAGES = 3847 } AUTHOR = {K.Ruud and T.Helgaker and K.L.Bak and P.J{\o}rgensen and J.Olsen}, KEY = {Accurate magnetizabilities of the isoelectronic series BeH$^{-}$, BH and CH$^{+}$. The MCSCF-GIAO approach}, JOURNAL = {Chem.Phys.} , VOLUME = 195 , YEAR = 1995 , PAGES = 157 } A nice application showing the strength of GIAOs is: AUTHOR = {K.Ruud and H.Skaane and T.Helgaker and K.L.Bak and P.J{\o}rgensen}, KEY = {Magnetizability of hydrocarbons}, JOURNAL = {J.Am.Chem.Soc.} , VOLUME = 116 , YEAR = 1994 , PAGES = 10135 } We are also soon (K.V.Mikkelsen, K.Ruud and T.Helgaker, Chem.Phys.Lett. 253, p.443 (1996) (May 10 volume)) presenting an application where GIAOs have been combined with the dielectric continuum model. Baders work: AUTHOR = {T.A.Keith and R.F.W.Bader}, KEY = {Calculation of magnetic response properties using a continous set of gauge transformations}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 210 , YEAR = 1993 , PAGES = 223 } Lazzerettis work: AUTHOR = {S.Coriani and P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {On CHF calculations of second-order magnetic properties using the method of continuous transformations of origin of the current density}, JOURNAL = {Theor.Chim.Acta} , YEAR = 1994 , VOLUME = 89 , PAGES = 181 } AUTHOR = {P.Lazzaretti and M.Malagoli and R.Zanasi}, KEY = {Computational approach to molecular magnetic properties by continuous transformation of the origin of the current density}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 220 , YEAR = 1994 , PAGES = 299 } AUTHOR = {R.Zanasi and P.Lazzaretti and M.Malagoli and F.Piccinini}, KEY = {Molecular magnetic properties within continuous transformations of origin of the current density}, JOURNAL = {J.Chem.Phys.} , VOLUME = 102 , YEAR = 1995 , PAGES = 7150 } Geertsens work: AUTHOR = {J.Geertsen}, KEY = {Origin-independent polarization propagator calculations of magnetizabilities}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = {188}, YEAR = {1992}, PAGES = {326} } Handys work: AUTHOR = {S.M.Colwell and N.C.Handy}, KEY = {The determination of magnetisabilities using density functional theory}, JOURNAL = {Chem.Phys.Lett.} , VOLUME = 217 , YEAR = 1994 , PAGES = 271 } But also look at: AUTHOR = {A.M.Lee and N.C.Handy and S.M.Colwell}, KEY = {The density functional calculation of nuclear shielding constants using London atomic orbitals}, JOURNAL = {J.Chem.Phys.} , VOLUME = 103 , YEAR = 1995 , PAGES = 10095 } In addition there are several other references to applications, and to papers about choices of a common gauge origin. ============================================================================== Martin Kaupp writes: [a few lines deleted] As far as I know, the Oslo group (e.g. K. Ruud) uses SCF- and MCSCF-GIAO extensively for susceptibilities as well. The same holds, I think, for Oddershede et al. within the LORG and SOPPA approaches. Experience of Handy and coworkers with DFT (CDFT-GIAO) are discouraging (unlike what is known for chemical shieldings), probably as the susceptibility probes the long-range behavior of the V_xc functionals. The reference is: A.M.Lee,S.M.Colwell,N.C.Handy Chem.Phys.Lett.1994,229,225. Cf. their paper on CDFT for shieldings: J.Chem.Phys. 1995,103,10095. Gruss, Martin ------------------------------------------------------------------ | Dr. Martin Kaupp | | Max-Planck-Institut fuer Festkoerperforschung, | | Heisenbergstrasse 1, D-70569 Stuttgart, Germany, | | Tel.: country-code+711/689-1532 | | Fax.: country-code+711/689-1562 | | email: kaupp@vsibm1.mpi-stuttgart.mpg.de | | | | and Institut fuer Theoretische Chemie, Universitaet Stuttgart, | | Pfaffenwaldring 55, D-70569 Stuttgart, Germany | | Tel.: country-code+711/685-4399 | | Fax.: country-code+711/685-4442 | | http://www.theochem.uni-stuttgart.de/~kaupp/ | ------------------------------------------------------------------ ============================================================================== <<<<<<<< END OF SUMMARY >>>>>>>>> ============================================================================== Georg Schreckenbach Tel: (Canada)-403-220 8204 Department of Chemistry FAX: (Canada)-403-289 9488 University of Calgary Email: schrecke@zinc.chem.ucalgary.ca 2500 University Drive N.W., Calgary, Alberta, Canada, T2N 1N4 ============================================================================== From cdac.ernet.in!gadre@parcom.ernet.in Fri Apr 26 13:49:07 1996 Received: from sangam.ncst.ernet.in for cdac.ernet.in!gadre@parcom.ernet.in by www.ccl.net (8.7.1/950822.1) id NAA12650; Fri, 26 Apr 1996 13:02:51 -0400 (EDT) Received: from parcom.UUCP (uucp@localhost) by sangam.ncst.ernet.in (8.6.12/8.6.6) with UUCP id WAA29710 for CHEMISTRY@www.ccl.net; Fri, 26 Apr 1996 22:35:28 +0530 Received: from parcom.UUCP by iucaa (4.1/SMI-4.1) id AA04612; Fri, 26 Apr 96 11:03:43+050 Received: from parcom by parcom.cdac.ernet.in (4.1/SMI-4.1) id AA02066; Fri Apr 26 10:51:14 1996 (GMT + 0530) Date: Fri Apr 26 10:51:14 1996 (GMT + 0530) From: gadre@cdac.ernet.in Message-Id: <9604260521.AA02066@parcom.cdac.ernet.in> To: CHEMISTRY@www.ccl.net Subject: CP correction to BSSE after full optimization. Dear CCL netters : I have some good starting geometries for weak binary complexes A...B wherein A and B retain the monomer geometries. Suppose I do full ab initio optimization with a reasonably good basis set, so that the monomer geometries of A and B might get distorted, how do go about calculating the counter poise correction to basis set superposition error? Any suggestions/ references are welcome. Thank you, Shridhar Gadre (e-mail : gadre@parcom.ernet.in/ gadre@unipune.ernet.in)