Subject: M: Summary (MNDO/d & PM3(tm))

From: "Alexander V. Soudackov" <[email-masked]>
Date: Mon, 22 Apr 1996 16:28:38 UTC+0100

Thanks to all who responced. I think, it's worthwhile to put here the 
answers I have received.

the question was:

> I would greately appreciate receiving any references concerning the
> recent extensions of MNDO and PM3 methods for calculations of
> transition metal (Sc-Zn) containing compounds. As far as I know there
> were announced MNDO-d and PM3(tm) methods, but I can not find
> references to published papers.

============== Answer 1 =============================================
From:             [email-masked] (Alexander Voityuk)
Subject:          MNDO/d REF

W.Thiel and A.Voityuk J.Phys.Chem. 1996,v.100, N2, 616-626
and references therein
AV

============== Answer 2 =============================================
From:             "Stanislav K. Ignatov" <[email-masked]>
Subject:          Re: MNDO/PM3(tm) ?

Dear Alexander,

There are some references concerning an extension of the PM3 method
to the s,p,d-basis:

1.  Ignatov S.K., Razuvaev A.G., Kokorev V.N., Alexandrov Yu.A.
    Extension of the PM3 method to the s,p,d-basis. Test calculations
    on organochromium compounds. J.Phys.Chem., 1996, Vol.100, P.6354.
   (Russ.Ed.: Zhurn.Strukt.Khimii(russ.), 1995, Vol.36, N4, S.593).

2.  Razuvaev A.G., Ignatov S.K., Kokorev V.N. Bipolar expansion
    of the Ohno potential and assessment of the two-electron 
molecular
    integrals in quantum-chemical methods of the MNDO type.
    Chem.Phys.Reports, 1995, Vol.14(8), P.1276.
   (Russ.Ed.: Khim.Fizika, 1995, Vol.14, N8, S.177).

3.  Ignatov S.K., Razuvaev A.G., Kokorev V.N.
    Zhurn.Strukt.Khimii(russ.), 1994, Vol.35, N4, S.24.
   (Usage of the bipolar expansion method for the calculation of
    the two-electron two-center integrals).

These works were directed mainly to the development of
the new sufficient method for calculation of the two-electron 
bicenter
integrals arising in the NDDO-methods. The PM3 atom parameters have 
been
optimized for the chromium atom only.  Now we are working on the
optimization of first transition row but the results are preliminary 
yet.
As far as I know the MNDO/d by Walter Thiel and Alexander Voityuk
may work with some atoms of first transition row but I have failed to 
find
any references on these results and parameters. Some references on 
MNDO/d
(non-transition atoms):

1. Thiel W., Voityuk A.A. Theor.Chim.Acta, 1992, V.81, N6, P.391.
(Integral approximations in MNDO/d)

2. Thiel W., Voityuk A.A. Int.J.Quant.Chem., 1992, V.44, P.807.
(Parameters and results for halogen atoms)

3. Thiel W., Voityuk A.A. THEOCHEM, 1994, 119(1), P.141.
(Parameters and results for silicon)

Sincerely, Stanislav Ignatov.

============== Answer 3 =============================================
From:             "Ernest Chamot" <[email-masked]>
Subject:          Re: CCL:MNDO/PM3(tm) ?

Hi Dr. Soudackov,

You asked about:

> references concerning the recent extensions of MNDO and PM3 methods
> for calculations of transition metal (Sc-Zn) containing compounds.
> As far as I know there were announced MNDO-d and PM3(tm) methods,
> but I can not find references to published papers.

I've been following the extension of semiempirical methods to
transition metals with much interest, myself.  There have been some
good symposia at the last couple National ACS meetings, for keeping
up with the current state of parameterization.  Walter Theile has
been developing MNDO/d parameters, but seems to be concentrating on
main group elements, rather than transition metals.  Warren Hehre is
cranking out PM3(tm) parameters at a prodigious rate, but is focusing
almost exclusively on reproducing experimental geometries, rather
than accurate energies.  You should also consider the SAM1 parameters
Andy Holder is developing.  His work is going agonizingly slowly, but
he is taking great pains to generate the best (ie. most accurate as
well as most theoretically consistent) parameterization.

A couple references on MNDO/d are:

W. Theile, Theo.Chem.Acta., 81, 391- (1992).
W. Thiel & A. A. Voityuk, Int. J. Quant. Chem., 44(5), 807-29 (1992).

Most of the SAM1 and PM3(tm) info that I am aware of has only been
"published" in the Ampac and Spartan software literature, and 
reported in
papers given at ACS meetings:

Dewar, Ruiz, Yu, Jie, & Holder in the Ampac 4, 4.5, and 5 literature 
as
Ampac testing data to be published.

I have been keeping a running tally of the metals parameterized with
a rough estimate of the accuracy to expect (a running average
deviation from experimental values reported on some test set, not
typically the same for the three different methods).  Although this
continues to change as the parameterizations are refined, here is the
current info I have:

                   Heat of Formation  Dipole Moment  Bond Length  
Angle
MNDO/d                    +- 4 kcal     +- 0.4 D     +- 0.04 A   +- 2 
deg
  Na - Cl
  Ti, Fe, Cu, Zn, Ge - Br
  Zr, Cd, Sn - I
  Hg

SAM1                      +- 5          +- 0.3
  H
  C-F
  Si - Cl
  Fe, Cu, Br
  I

PM3(tm)
  Ti, Cr, Mn, Fe, Co, Ni, Cu
  Zr, Mo, Rh, Pd
  Hf - W
  Gd

To keep track of developments, I update a general "Modeling 
Reference" guide
for myself as I come across new info.  I am making this available at 
Chamot
Labs web site, if you're interested at:

  http://www.xnet.com/~chamotlb

I hope this helps.

EC
---
Ernest Chamot
Consultant in Computational Chemistry Applications
Chamot Laboratories, Inc.
530 E. Hillside Rd.
Naperville, Illinois 60540
(708) 637-1559 (Voice & Fax)
[email-masked]
http://www.xnet.com/~chamotlb

=================== End of Summary ===========================

Thanks to all again.

==========================================================================
Dr. Alexander V. Soudackov     Tel: (0511) 762-5277
Theoretische Chemie            Fax: (0511) 762-5939
Universitaet Hannover          E-mail: [email-masked]
Am Kleinen Felde 30
30167 Hannover
Deutschland
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