SAM1 reference and assorted comments following

[AHOLDER ^at^ VAX1.UMKC.EDU]

 Netters,
   In a recent posting, Graham Hurst at Hypercube is "disturbed" at
 the publication of results without a thorough description of the model
 being present.  I have spoken with Graham on the phone since I received
 his note and I had a few points I wanted to make:
 1.  He did not obtain the paper and examine it before making his
     statement.
 2.  The paper DOES contain a limited discussion of the method.  A more
     detailed explanation may be found in James Ruiz's dissertation
     as published at the University of Texas at Austin in 1990, which
     is clearly referenced in the paper.
 3.  This paper was submitted, refereed, and accepted by knowledgeable
     scientists as a preliminary description of work of high interest
     to the chemical community in a journal that somewhat specializes
     in that activity.  It will be followed up by a more complete
     paper.  The purpose of this paper was to allow users to make
     independent conclusions about the performance of the new method
     on classes of compounds of interest to them.  This is in keeping
     with the formats of the MNDO and AM1 papers.
 4.  It should be noted that, whatever is stated to the contrary, suff-
     icient detail will be published on SAM1 so that other establishments
     and individuals will be able to generate reproducible code.  Note
     that none of MJS Dewar's previous methods could have been coded
     from scratch as many have claimed, (see above) without reference
     to the code itself, either MOPAC or AMPAC.  it is impossible to
     obtain completely correct results for AM1
     and MNDO from the papers alone.  Certain special corrections were
     omitted from publication due to an oversight.  (These corrections
     form the subject of another paper to be released shortly.)
 So, while Dr. Hurst's point is well-taken and fully subscribed to by me
 both in my capacity as a university researcher and president of
 Semichem, there is no intention to "hide" anything.
 I understand the sensitivity of this issue and I am committed to the pur-
 suit of science in an open atmosphere.  I also realize that other scientists
 must be able to reproduce our results for them to be considered valid.
 The development of SAM1 is my primary research activity
 at UMKC, but Semichem is also spending money to develop this method and
 will be giving it to the scientific community freely.  We withold only our
 code. We have completed a number of non-d-orbital parameter-
 izations and these are what is presented in the referenced paper.  The
 d-orbital work is under way, but not to a sufficient stage to be desc-
 ribed in any detail, as we are not yet sure how it will turn out when
 the model is finalized.
 It should be noted, however, that some interests are not scientific, but
 competitive.  This aspect of the situation seems to be of the most
 concern to Dr. Hurst and Hypercube.  This company includes a number
 of Michael Dewar's previously released methods in their software.
 Iam committed to keeping AMPAC development and my scientific activities
 as divided as possible.  This is not always as clear as I would like,
 but I do my best.  Please give me the benefit of the doubt whenever
 possible.  I will be more than happy to discuss the details of this with
 anyone who wishes to pursue the matter further.
    Andy Holder