Subject: Re: semiempirical methods for hypervalent sulfur

From: [email-masked] (Henry Rzepa) (Henry Rzepa)
Date: Fri, 14 Jan 1994 08:54:04 +0000

Perhaps the papers pubished by Walter Thiel on MNDO-d should be
consulted.

JOURNAL OF COMPUTATIONAL CHEMISTRY 1993 VOL.14 NO.7 PP.775-789
JOURNAL OF COMPUTATIONAL CHEMISTRY 1993 VOL.14 NO.1 PP.37-44

TI: EXTENSION OF MNDO TO D-ORBITALS - PARAMETERS AND RESULTS FOR THE
          HALOGENS
      AU: THIEL_W, VOITYUK_AA
      JN: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY 1992 VOL.44 NO.5
          PP.807-829

EXTENSION OF THE MNDO FORMALISM TO D-ORBITALS - INTEGRAL
          APPROXIMATIONS AND PRELIMINARY NUMERICAL RESULTS
      AU: THIEL_W, VOITYUK_AA
      JN: THEORETICA CHIMICA ACTA 1992 VOL.81 NO.6 PP.391-404

I gather most of the problems regarding geometry etc are solved!

Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY;
[email-masked] via Eudora 2.01, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
>From April '94: (44) 171 584 5774, Fax: (44) 171 584 5804
http://www.ch.ic.ac.uk/rzepa.html