From mercie@cumc.cornell.edu Sat Jul 3 09:02:59 1993 Date: Sat, 3 Jul 1993 13:02:59 -0400 (EDT) From: Gustavo Mercier Subject: Re: HyperChem/AutoDesk To: "M.W.Daniels, 317.276.1590" Message-Id: On 2 Jul 1993, M.W.Daniels, 317.276.1590 wrote: > Does anyone have an address, telephone #, or email address for > AutoDesk. This is the company that makes HyperChem. Thanks in advance for any > help you can provide. > Yours, > Michael > > Try: 415-332-2344 or Technical Software a dealer for AutoDesk: 216-765-1133 gus mercie@cumc.cornell.edu From mercie@cumc.cornell.edu Sat Jul 3 09:10:50 1993 Date: Sat, 3 Jul 1993 13:10:50 -0400 (EDT) From: Gustavo Mercier Subject: HONDO and 5 canonical d orbitals To: chemistry@ccl.net Message-Id: Hi Netters! Does anybody know how to request that HONDO 7 use the 5 canonical d orbitals (i.e. dx2-y2 rather than dxx and dyy) instead of the default 6 cartesian d orbitals? Also, I have had some difficult interpreting a line from a paper on effective core potentials for transition metals? The paper gives the exponents and coefficients for the gaussian orbitals that form the pseudoorbitals when used as a minimal basis set. It then goes on to state: "Contracted ""double zeta" [2s2p2d] basis sets can be obtained by leaving the outermost function uncontracted and by contracting the remaining inner functions into a single function ACCORDING TO THE RATIOS (Ci) IN TABLES X-XII" The tables are the listing of the exponents and coefficients, Ci's, for the minimal basis set. Simply, how do you go from the minimal basis set to a double zeta as described above? What does the phrase ACCORDING TO THE RATIOS.. mean? Reference: P.J.Hay and W. R. Wadt J.Chem.Phys. 82(1) 270-283, 1985 "Ab initio effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg" Any help would be welcomed Thanks gus mercie@cumc.cornell.edu