Subject: Re: CCL:IGLO program

From: "Wojciech Galazka" <[email-masked]>
Date: Wed, 16 Mar 94 11:42:36 +0100

On Tue, 15 Mar 1994 10:23:42 GMT, Michael wrote:

>Hi all,
>
>Does anybody have any information about the IGLO program for 
>calculating chemical shielding (i.e. cost, availability etc).

This is a letter sent to me that contains some recent information about 
IGLO. I hope this helps.

>From [email-masked] Thu Mar 10 23:02:39
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Subject: Reply to Info about IGLO
Autoforwarded: FALSE
To: [email-masked]

Dear Dr. Galazka,
please excuse that I did not write to you earlier.

The version of the IGLO programme which can be distributed without
larger problems is a conventional (i.e. non-direct) one, which is
based in parts on the MOLPRO package.
For the conditions see the attached letter of Schindler and
Kutzelnigg.

The programme will run on any UNIX based system, although some changes
might have to made for systems we (or other people) have not yet
installed the code (cf. the letter attached).

As is pointed out in the letter of MS and WK the bottleneck - as
for any non-direct Hartree-Fock type calculation - is the (scratch)
disk space needed to store the two-electron integrals.

The (semi-)direct version of the programme is interfaced to the TURBOMOLE
package of the Karlruhe group (Ahlrichs and coworkers), which is now
being sold by BIOSYM. Thus ast least a TURBOMOLE license is necessary
to get the (D)IGLO part.

Mit freundlichen Gruessen aus Bochum
                                     Ulli Fleischer

P.S. A copy of Schindler and Kutzelnigg letter mentioned above is
     attaced.
     A list of some references is also attached.
P.P.S. If there are any other questions, please contact me - I'll try
       to answer them (please excuse, if that might take some time)
__________________________________________________________________________

Ruhr - Universitae t Bochum
Fakultaet fue r Chemie
Lehrstuhl fue r Theoretische Chemie
- Prof. Dr. W. Kutzelnigg -
- Dr. M. Schindler -

Ruhr - Universitaet Bochum
44780 Bochum

Telefon : +49-234-7006485
Telex : 0825860
Telefax : +49-234-709 4109
E-Mail : werner.kutzelnigg @ ruba.rz.ruhr-uni-bochum.de

Dear colleague,

you inquired about the possibility to get a copy of the IGLO program. A
considerably improved version - we did a major re-write of the code - is
available now for distribution. It should install itself quasi
automatically on most UNIX workstations. However, since we currently only
have Sun SPARC and IBM RS/6000 workstations, the installation procedure
has only been tested on such machines.
We can provide the code as a tar-file either on 150 MB QIC or on 2.3 GB
8mm-tapes. If you absolutely have no other choice, a distribution on
(several) 3.5 inch 1.44 MB diskettes is possible as well. If you are on
Internet, we can also send the program via FTP, provided you create a user
account for this purpose on your machine and tell us the password. Please
write us which way is most convenient for you. We ask you to send an empty
tape as well if it applies.
The tape contains documentation in LATeX-format, and we hope you have the
possibility to get it printed. If you have TeX, but no LATeX, we can
provide as well the DVI-file, which you can then submit to your printer.
The improvements of the IGLO program are such that we are confident that
your computational resources will be sufficient for an IGLO calculation if
you can do a conventional Hartree-Fock calculation on the same molecule.
In most cases, the size of the disks where you have to store the
two-electron integrals will be the limiting factor.

Let us remind you the conditions under which the IGLO program is released.

1. The user is supposed to inform us at the beginning about the topic that
he wants to study and the molecules to be computed. This should help to
avoid duplication of work, the rediscovery of available results, and the
application of the IGLO methods to cases for which it has not been
designed.

2. Since the use of the IGLO program can only be recommended to scientists
which have some background in computational quantum chemistry, the user
should contact us concerning the choice of basis sets and other technical
details unless this is obvious from the available literature. He should
also inform us about unexpected difficulties or possible errors.

3. We expect to receive preprints and manuscripts in preparation, in which
IGLO results are reported, or at least the IGLO-relevant parts of those,
in particular for classes of compounds that are not studied routinely and
generally from colleagues just starting in the field.

4. The user agrees to use the IGLO program only within his research group
and not to give it to third persons without our special permission.

5. So far the IGLO program is free of charge for scientists who work in
non-profit making institutes.

__________________________________________________________________________

There are three reviews
(a few others are in press and/or going to be submitted)

W. Kutzelnigg, U. Fleischer, M. Schindler
 NMR: Basic Princ. Prog. 1990 23 165-262
 The IGLO-Method: Ab-initio Calculation and Interpretation
 of NMR Chemical Shifts and Magnetic Susceptibilities

W. Kutzelnigg, C. v. W\"ullen, U .Fleischer, R. Franke, T. v. Mourik
 in: Nuclear Magnetic Shieldings and Molecular Structure,
 J. Tossell (ed.), NATO ASI series, Kluwer, 1993 141-161
 The IGLO method. Recent developments

C. v. W\"ullen, W. Kutzelnigg
 in: Methods and Techniques in Computational Chemistry: METECC 94
 Volume B: Medium Size Systems
 E. Clementi (ed.), STEF, Cagliari, 1993 389-421
 The IGLO method. Ab-initio calculations of magnetic susceptibilities
 and NMR shielding tensors (chemical shifts)

(
additionally there is a review on the calcualtion of properties
where, of course, magnetic properties and the IGLO method are also
included

W. Kutzelnigg
 Theochem 1989 202 11-61
 Ab initio calculation of molecular properties
)

These are some refs. on the IGLO method and applications of IGLO
(see also refs. in the reviews)

M. Schindler, W. Kutzelnigg
 J. Chem. Phys. 1982 76 1919-1933
 Theory of magnetic susceptibilities and NMR chemical shifts in terms
 of localized quantities. II. Applications to some simple molecules

M. Schindler
 J. Am. Chem. Soc. 1987 109 1020-1033
 Magnetic properties in terms of localized quantities. 5. Carbocations

U. Fleischer, M. Schindler, W. Kutzelnigg
 J. Chem. Phys. 1987 86 6337-6347
 Magnetic properties in terms of localized quantities. VI. Small hydrides,
 fluorides, and homonuclear molecules of phosphorus and silicon

U. Fleischer, M. Schindler
 Chem. Phys. 1988 120 103-121
 Magnetic properties in terms of localized quantities. XI.
 Fluorine compounds of first row-elements

M. B\"uhl, N.J.E.v.E. Hommes, P.v.R. Schleyer, U. Fleischer, W. Kutzelnigg
 J. Am. Chem. Soc. 1991 113 2459-2465
 Applications and Evaluations of IGLO Chemical Shift Calculations
 for Organolithium Compounds

U. Fleischer, W. Kutzelnigg, A. Bleiber, J. Sauer
 J. Am. Chem . Soc. 1993 115 7833-7838
 $^1$H NMR Chemical Shift and Intrinsic Acidity of Hydroxyls Groups. Ab
 Initio Calculations on Catlytically Active Sites and Gas Phase Molecules

U. Fleischer, W. Kutzelnigg, P. Lazzeretti, V. M\"uhlenkamp
 J. Am. Chem . Soc. 1994 in press
 IGLO study of benzene and some of its iosmers and related molecules.
 Search for evidence of the ring-current model

Schleyer and coworkers have used the IGLO method (NMR-IGLO-ab-initio approach)
for structure elucidation in several cases
see

M. B\"uhl, P.v.R. Schleyer
 J. Am. Chem. Soc. 1992 114 477-491
 Application and Evaluation of ab Initio Chemical Shift Calculations for
 Boranes and Carboranes. How Reliable Are "Accurate" Experimental Structures?

and refs cited therein

direct IGLO (DIGLO) is described in

U. Meier, C. v. W\"ullen, M. Schindler
 J. Comp. Chem. 1992 13 551
 Ab initio calculation of magnetic properties by the "direct" IGLO method

multiconfigurational (MC) IGLO is described in
C. v. W\"ullen, W. Kutzelnigg
 Chem. Phys. Letters 1993 205 563
 The MC-IGLO method

see also

W. Kutzelnigg, C. v. W\"ullen, U .Fleischer, R. Franke, T. v. Mourik
 in: Nuclear Magnetic Shieldings and Molecular Structure,
 J. Tossell (ed.), NATO ASI series, Kluwer, 1993 141-161
 The IGLO method. Recent developments