From h.rzepa@ic.ac.uk  Sun Jun 27 21:23:01 1993
Message-Id: <9306272025.AA07950@cscmgb.cc.ic.ac.uk>
Date: Sun, 27 Jun 1993 21:23:01 +0000
To: CHEMISTRY@ccl.net
From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
Subject: Re: SAM1 reference, AM1 reference?


 some bugs.
>
>Would anyone else out there who has implemented the MNDO-family
>of methods care to comment on their experiences?  
>
Well, to go back an awfully long time, the "MNDO" team whilst working
on this method, checked some of the internal block data statements of
the MINDO/3 programs. In particular, the atom electronic energy 
terms (EISOL) are derived from the various one centre integrals directly,
but are inserted into the block data to avoid repetitive evaluation. Several
of the MINDO/3 EISOL terms were way out. They were subsequently
treated as just another parameter. I am uncertain whether this was ever
noted in the literature.
Another error that occurs is when
people copy published parameters, and then insert them into programs
using the incorrect units. Several phosphorus papers for MNDO were
published in that way.

Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; 
rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
               



From h.rzepa@ic.ac.uk  Sun Jun 27 21:31:45 1993
Message-Id: <9306272033.AA07992@cscmgb.cc.ic.ac.uk>
Date: Sun, 27 Jun 1993 21:31:45 +0000
To: CHEMISTRY@ccl.net
From: h.rzepa@ic.ac.uk (Henry Rzepa) (Henry Rzepa)
Subject: Re: full disclosure of methods?


Might I raise the role of the referee in this discussion. As someone who 
sees more than 100 papers a year, I have a fair idea of what people
try to pass off as "reproducible" research. The Royal Society of
Chemisty issues guidelines to authors, as do all reputable journals, and
it is up to referees to impose a fair measure of quality control. I often 
question authors who quote results from perhaps an anonymous program,
or an undisclosed version of a program, using a proprietary force field,
with locally adjusted parameters etc. Whilst complete reproducibiliity is
porobably unobtainable, if the referees do their job, it will help us all
in the end!

Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; 
rzepa@ic.ac.uk via Eudora 1.3.1, Tel:+44  71 225 8339, Fax:+44 71 589 3869.
               



From apa@pop.cc.adfa.oz.au  Mon Jun 28 18:53:08 1993
Date: Mon, 28 Jun 1993 08:53:08 +1000
Message-Id: <199306272253.AA24768@sserve.cc.adfa.oz.au>
To: chemistry@ccl.net
From: apa@pop.cc.adfa.oz.au
Subject: AMPAC manual by ftp?


Dear Chem-netters,
        could some kind soul please point me to an ftp'able copy of the
manual to AMPAC (2.1 if possible)...

thanks, in anticipation 
----
Alan Arnold                          |  e-mail: apa@pop.cc.adfa.oz.au
Chem. Department,University College  |  voice : +61 6 268 8080
Australian Defence Force Academy     |  fax   : +61 6 268 8002
CANBERRA  ACT 2601 Australia         |