From Ales.Zupan@IJS.si Thu Nov 12 03:27:48 1992
Date: Thu, 12 Nov 1992 08:25:31 +0100
From: Ales.Zupan@IJS.si
To: CHEMISTRY@ccl.net
Subject: Double spacing in LaTeX

>1) Does anybody have the command set which will print pages
>in double-space with common margins and pica type?

Put 

\renewcommand{\baselinestretch}{X}

into preamble. X stands for the magnification. 2.0 gives you double spacing.

>3) Do any of our journals (e.g J Chem Phys, Chem Phys Lett,
>and J Phys Chem, etc) have a LaTeX command set which is
>preferred for manuscript submission?  If so, are they available
>by ftp?

The only journals I know of are The American Physical Society ones.
(Phys. Rev. A, B, C, D, Phys. Rev. Lett, perhaps J. Chem. Phys (????)).
They have developed a very nice package called RevTeX. It can be obtained
via anonymous ftp (password guest) on rusmv1.rus.uni-stuttgard.de
(129.69.1.12) on the dir soft/tex/latex-style/supported/REVTeX.
Then mget *.

The ftp site in the USA is labrea.stanford.edu (36.8.0.47) on 
pub/tex/contrib/aps

Hope this helps!

			Best regards, Ales

+--------------------------------+-----------------------------------------+
| Ales Zupan                     | Internet address:                       |
| Jozef Stefan Institute         | Ales.Zupan@ijs.ac.mail.si               | 
| Jamova 39                      |                                         |
| 61111 Ljubljana                |                                         |
| SLOVENIA                       |                                         |
+--------------------------------+-----------------------------------------+


From schw0531@compszrz.zrz.tu-berlin.de  Thu Nov 12 18:45:38 1992
Date: Thu, 12 Nov 92 17:45:38 +0100
From: Prof. Dr. Helmut Schwarz <schw0531@compszrz.zrz.tu-berlin.de>
To: CHEMISTRY@ccl.net
Subject: ECP for Fe(0/+)


I am sorry to waste the time of the folk not so interested in transition
metals calculations by adding a further comment to a comment etc.
M. Dolg made some general remarks to the comparison of atomic calculations
using various ECP/PP`s. I fully agree, that only results on corresponding
levels should be compared (RHF(AE) with RHF(ECP), UHF(AE) with UHF(ECP) 
and so forth). He is also right according the comments to the basis set
size. I have presented the resulst for the "cheepest" calculations (largest
core and smallest basis) which gives in my view satisfying results by 
decribing the relative stabilities to support our gas phase experiments. This 
reduction of the basis is accompanied only with small changes in excitation
energies. 
At this stage I have to appologize for the error in the value of
the 5D-3F excitacions energy. The reported AE value correspond to the 
s2d6 -> d8 excitation, whereas the listed ECP and PP values are connected
with the s2d6->s1d7 transition. The AE energy is 3.89 eV. Sorry.
We have also optimized larger basis sets 15s9p9d2f/5s5p5d2f but
such size is not very usefull for the size of systems (15 - 20 atoms) we 
are interested in. I simply picked up some results from a large number
of tables we have "produced" for various ECP/PP`s and basis sets 
to demonstrate, that the PP works well also with the small valence space.
Ofcourse our p-basis is very poor, but it seems not to have significant 
influence to structures of small ionic TM systems calculated by us. The
calculated BDE for M-ligand(0/+) are in excelent agreement (error less then
4kcal/mol) with experimental values. The results of Frenking for M(L)n 
complexes have shown, that for such type of calculations the p-basis
has to be much larger, but in all our studies with only one ligand at Fe
the extention of the basis for p-orbitals has not affected the structures
and BDE in a significant manner.

M.Dolg further write
   There is much literature on correlation effects in transition metals
   and MP2 is definitely not the method to be used. I suppose that the
   excellent results Jan Hrusak obtains with his Ar-core pseudopotential,
   a 6s3p8d/5s3p5d basis (how can one describe 4p or 4s2->4p2 correlation
   with this basis set?) in the framework of MP2 are not due to an
   excellent pseudopotential, but rather to an excellent error
   cancelation (pseudopotential error, basis set error, correlation
   error, error in averaging the experimental numbers).

Yes, he is right, a pertubational treatment (MP2) is not the best method 
to be used for TM containing systems and maybe the results of the atomic
calculation should not be overestimated, But there is a number of papers
of Frenking, McKee and others, demonstrating, that the descriptions of 
structure andenergetics is often suprisingly good compared experimental
data. For Fe(0/+) F,Cl,Br,H2O,C2H4,CH3OH,C6H6,... we could reproduce the
binding enerrgies from gas phase experiments even at the MP2 level
Ofcourse for such small systems also more sophisticated calculations
have been done,(CASSCF,MCSCF,MRD/CI) but in view of the mentioned target
size of systems we will in the next time will not have other possibilities,
(using CONVEX 230, CRAY-YMP, and IBM/RS6000 computer systems)
than to remain with SCF (or MP2?) results. The DFT method seems to bee a
possible alternative choice.


Jan Hrusak