Subject: Software for crystalline solids - summary

From: <[email-masked]>
Date: Mon, 08 May 1995 12:41:50 -0300

Dear netters,

     Here is the summary of responses to my question. Thanks
a lot to all !!
          Claudio.

Original question:

>I am a solid state physicist and I am interested in the
>calculation of physical properties of  crystalline solids
>(such as lattice parameters, bulk modulus ...  ) by ab
>initio or semiempirical methods.
>     Could  someone  give  me  an  indication  of  any
>software  (public  domain  or  commercial)  that  could
>handle with periodic systems?
>
>    I will summarize to the net.
>     Thanks in advance.
>
>     Claudio Perottoni
>     Instituto de Fisica - UFRGS
>     e-mail: [email-masked]

   ----- End of the message -----
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From:     IN%"[email-masked]"  2-MAY-1995 22:26:25.47

CRYSTAL92 is a Hartree-Fock program for the study of
crystalline systems;
to get informations about it, send an e-mail to
     [email-masked]

Edoardo Apra' - PNL - Battelle Blvd
Richland, WA 99352, MS K1-96
Tel: +1-509-375-6760     FAX: +1-509-375-6631
------------------------------------------------------------
From:     IN%"[email-masked]"  

Claudio

Try CRYSTAL 92, an ab initio Hartree Fock LCAO program for
periodic systems.

Hugh

------------------------------------------------------------

From:     IN%"[email-masked]"  "Georg Ostertag"

Hello Claudio,
I read your posting in the CCL.
I know a group at the university of Ulm. They are developing
a semiempirical method. As I know, they are now programming 
a facility to calculate cristals or polymers. This would be 
perhaps an address for you. I think, they are also interested 
in having contact with people using their method or program.

The address is:

Abteilung fuer angewandte Physik
Arbeitsgruppe Prof. Dr. P. Haegele
Albert-Einsein-Alle 11
89081 Ulm
Germany

The people who are working on the program are
Rainer Mallon (Dipl. Physiker)
and Manfred Doser (student)

E-Mail: [email-masked]
     [email-masked]
     [email-masked]

Regards,

Georg Ostertag
MPI f. Biochemistry
Martinsried / Munich
Germany
[email-masked]

------------------------------------------------------------

From:     IN%"[email-masked]"  3-MAY-1995 06:49:12.10
Hi Claudio,

If you are interested in Hartree-Fock periodic calculation
you should use CRYSTAL program. Contact Dr. Dovesi at the
university of Turin. Depending on the solids you are
interested in you can try a cluster approach.

Best regards,

Francesc

Prof. Francesc Illas,
Facultat de Quimica,
Departament de Quimica Fisica,
Universitat de Barcelona,
C/ Marti i Franques 1,
08028 Barcelona,
SPAIN

e-mail:  work at hal6000.qf.ub.es
phone :  34-3-402 1229
FAX   :  34-3-411 1492
==================================================

From:     IN%"[email-masked]"  3-MAY-1995
12:58:18.92

There are several papers which discuss methods for
predicting packing geometries of molecules in solids. 
These are
1)Gavezzotti, A. JACS 113, 4622(1991)
2)JR Holden, Z. Du, HL Ammon, J. Comput. Chem. 14, 422(1993)
3)HR Karfunkel, B. Rohde, FJJ Leusen, RJ Gdanitz, GJ Rihs,
J. Comput.Chem
  14, 1125(1993)
4) J Perlstein, JACS 116,11420,1994

As far as availability of code, Gavezzotti has code
available for his method, and Karfunkel's is commercially 
available in the CERIUS2 package. The code by Perlstein is 
available on request from the author for space groups
P1,P21 and P212121. The first 3 papers can handle rigid
molecules. The last paper can handle molecules with up to 
12 exocyclic torsion bonds.
******************************************************
Jerry Perlstein
Center for Photoinduced Charge Transfer
Department of Chemistry
University of Rochester
Rochester,NY 14627
Email: [email-masked]
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From:     IN%"[email-masked]"  3-MAY-1995
13:51:53.97

Take a look at CRYSTAL88, program #577, from QCPE.

Professor Ray Fort, Jr.             Voice:   (207)-581-1180
Department of Chemistry             FAX:     (207)-581-1191
University of Maine                 E-mail:
[email-masked]
Orono ME 04469
[email-masked]
         Computational organic chemistry, especially on wood-
                       and paper-related problems
------------------------------------------------------------
From:     IN%"[email-masked]"  3-MAY-1995 15:25:17.43
Dear Sir

I am a researcher of BIOSYM technologies.
We have a good ab-initio software for PBC system.

1) dsolid

DFT soft based on the numerical basis set for PBC systems

2) Plane wave

Plane_Wave is a first-principles (ab initio) quantum
mechanics soft package that performs accurate calculations 
on solid-state systems.
Plane_Wave calculates variational self-consistent solutions
to the density functional theory (DFT) equations for insulating 
and semiconducting systems that are subject to 3D periodic 
boundary conditions. The method uses a plane-wave expansion for 
the wavefunctions and a pseudopotential representation of the ions.

3) ESOCS

ESOCS is a first-principle (ab-initio) quantum mechanics
packages that performs accurate theoretical calculations on 
a wide range of 3D solid-state systems including metals, 
semiconductors and surfaces.

ESOCS stands for Electronic Structure of Close-packed Solids.
It is based on spin density functional methods and the
Atomic Sphere Approximation (ASA). The distinguishing feature of 
the code is a spherical wave expansion of the wave functions, which 
are centered at each atomic state of the solids.Because of this 
construction, the projection of quantities like densities
of state onto atomic sites is particularly easily computed.
Since ESOCS does not use the frozen core approximation, changes in 
the core spectra due to core relaxation can be calculated.

Masahiko Katagiri
[email-masked]
Biosym Technologies, Inc.  9685 Scranton Road  San Diego, CA
92121
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From:     IN%"[email-masked]"  4-MAY-1995 10:27:11.86

Dear Claudio:
  It is obvious that you need the program CRYSTAL, that
permits the calculation of wave-function and properties of 
crystalline systems, using a Hartree-Fock-LCAO aproximation.
  You should contact with the Theoretical Chemistry Group of
TORINO, for example by E-mail to [email-masked]
  Good luck.

   Josep Manel Ricart Pla
  Departament de Quimica
  UNIVERSITAT ROVIRA I VIRGILI
  Placa Imperial Tarraco, 1
     43005 - TARRAGONA (SPAIN)
      TEL:    +34-(9)77-559568
      FAX:    +34-(9)77-559563
      e-mail:[email-masked]
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From:IN%"[email-masked]"  "Andreas Ehlers"  

Dear Mr Perottoni,
there is a good program called ADF_BAND that can calculate
periodic structures using the density funtional theory. I have
forwarded your mail to one of the authors, so he can tell you 
more details.
I hope this helps,
Andreas Ehlers

==============================================
  - Andreas Ehlers
  - Afdeling Theoretische Chemie,Faculteit Scheikunde
  -Vrije Universiteit Amsterdam
  -De Boelelaan 1083, 1081 HV Amsterdam
    [email-masked]
==============================================

From: "Prof. Carla Roetti" <[email-masked]>

Dear Dr Perottoni,
I read your mail to CCL about calculation of physical
properties of crystalline solids.
We developed in collaboration with VR SAunders CRYSTAL,
an ab initio Hartree-Fock program for periodic systems
(1-2-3 dimensions).
The release 92 is now distributed, at the distribution cost
of 450.000 Italian Lire (+-270$), by our university.
We could send you further information if
you supply your fax number and traditional address.
Best regards,
          Carla Roetti
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From:     IN%"[email-masked]"  4-MAY-1995 16:44:15.98

Dear Claudio

One of my clients sent me your email.  Which University are
you at?
We have a whole range of solid state chemistry and quantum
tools that can help you with periodic systems.  So please 
send your name and fax number and let's start communicating.

Julie Bryant

Julie Bryant
BIOSYM Technologies, Inc.             Phone:  619/597-9707
9685 Scranton Road                      Fax:  619/597-9777
San Diego, CA  92121                 E-Mail:[email-masked]