Subject: SUMMARY: G92/GAMESS/SPARTAN

From: Ralf Oestereich <[email-masked]>
Date: Thu, 17 Nov 94 17:07:06 MEZ

Dear netters!

Thank you very much for all your answers concering my
questions with GAMESS/GAUSSIAN and SPARTAN.

You really helped us with your comments and ideas.
   
Because I received emails that showed general interest
I will summarize those for the whole cummunity.
If I, however, forgot someone
please mail me and I will correct this!

Again: I was impressed from your fast and extremly useful
help !!!

		R. Oestereich

From: [email-masked] (Peeter Burk)
	
> 
> And further: Does anyone have some experiences in combining
> GAMESS with SAPRTAN 3.0?
> 
	You should look at program babel somewhere at chemistry.ccl.net,
it should be able to take spartan output and generate from it gamess
(or gaussian or ...) input file.

---> This was infect a really great help! Whenever you need a programm to 
     convert different file formats into eachother try BALBES!
     (archie will find it!)

From: <[email-masked]>:

        Spartan can create the input for you directly.  It is NOT true that
you must use internals, the keyword COORD=CARTESIAN allows normal cartesian
input (and is automatically introduced by Spartan).
        If you have Gaussian and Spartan on the same machine, everything is
simple, you just submit things from Spartan 3.1 directly.
        If Gaussian is on another machine without the ability to run
Spartan, it's a little more complicated.  I have created some simple Unix
scripts for utilizing the Spartan setup and sending it directly to another
machine running Gaussian.  There is no need for daemons or anything on the
remote machine.  If you want, I can send you the scripts.
        With any of these methods, you can view the output in Spartan easily.

        Per-Ola Norrby

From: Maitre Ph <[email-masked]>

Hi,
I have some experience switching between gamess and gaussian92.
First of all, 1) yes it is possible and easy to use cartesian coordinates
with gaussian92, 2) if you are used to gamess, there is an option
(FRIEND=GAUSSIAN in the namelist CONTRL) which generates an input for
gaussian92, 3) we have a simple fortran codes to convert MOs from one
program to the other.

PS : The FRIEND keyword might not be available in an old Gamess version.

From: "Joe Leonard" <[email-masked]>

	It should be straightforward to connect GAMESS to Spartan, as long as
GAMESS writes an archive file with the basis set specification, molecular
orbital coefficients and the like.  The Spartan archive is a readable file, and
I can send a brief description of its contents if you would like.

	Spartan, however, does not support internal coordinates.  We use the
new(er) Cartesian optimization capabilities of G92 - does GAMESS use cartesian
coord?

	If you are interested in seeing graphics from GAMESS calculations, if
GAMESS writes grid files, I can also email a description of the external
gridfile format supported by Spartan's graphics module...

From: Pat Walters <[email-masked]>
Our program Babel will interconvert files from SPARTAN, GAUSSIAN,
and GAMESS (as well as alot of other programs).  I'm attaching more
information below.  If you have any questions please let me know.

Pat
_______________________________________________________*__________________
BABEL is a program designed to interconvert a number of file formats
currently used in molecular modeling.  The program is available for
Unix (AIX, Ultrix, Sun-OS, Convex, SGI, Cray, Linux), MS-DOS, and on 
Macs running at least System 7.0.

Babel will read the following file types :

Alchemy                  AMBER PREP               Ball and Stick           
Biosym .CAR              Boogie                   Cacao Cartesian          
Cambridge CADPAC*        CHARMm*                  Chem3D Cartesian 1       
Chem3D Cartesian 2       CSD CSSR                 CSD FDAT*                
CSD GSTAT                Free Form Fractional     GAMESS Output*           
Gaussian Z-Matrix        Gaussian Output*         Hyperchem HIN*           
Mac Molecule             Macromodel               Micro World              
MM2 Input                MM2 Ouput                MM3*                     
MMADS*                   MDL MOLfile*             MOLIN*                   
Mopac Cartesian          Mopac Internal           Mopac Output             
PDB                      ShelX                    Sybyl Mol*               
Sybyl Mol2*              XYZ                      

Babel will write the following file types :

Alchemy                  Ball and Stick           Cacao Cartesian          
CAChe MolStruct*         Chem3D Cartesian 1       Chem3D Cartesian 2       
ChemDraw Conn. Table*    CSD CSSR*                Gamess Input*             
Gaussian Cartesian*      Gaussian Z-matrix        Hyperchem HIN*            
IDATM                    Mac Molecule             Macromodel               
Micro World              MM2 Input*               MM2 Ouput                
MM3*                     MMADS*                   MDL Molfile*              
Mopac Cartesian          Mopac Internal           PDB                      
Report                   Sybyl Mol*               Sybyl Mol2*               
XYZ                      

Babel is capable of assigning hybridization, bond order, and connectivity 
when these elements are not present in the input file.

NOTE:  The file formats indicated with * are not currently supported in the
Mac version.  We're currently working on a Mac update which will include all
these formats, and few other new goodies.  This update should be ready in a
couple of weeks.

INSTALLATION OVERVIEW
Babel is availiable via anonymous ftp from 
joplin.biosci.arizona.edu in pub/Babel

Any questions regarding BABEL should be directed to 
[email-masked]

From: [email-masked]

  Doug Fox from Gaussian, Inc. here.  I will include a sample Gaussian
input at the end of my message but in general I think you will find that
the Gaussian input is easier and more flexible than the GAMESS input and
SPARTAN will simplify that further.

  1) Gaussian could always do single points with cartesian coordinates but
     Gaussian 92 allowed optimizations with either internals, cartesians
     or a mixture of both.

  2) The options selection in Gaussian92 is keyword driven with the optoin
     of overriding any of the defaults.  The vast majority of input data
     fields are free-format reducing input errors due to placing data in
     the wrong place on a line.

  3) The SPARTAN interface is based on an ongoing commitment to make Gaussian
     interact with a wide variety of graphical interfaces.  We maintain
     a dialog with a number of developers and as new features are added tp
     Gaussian we work to make the data available in a format for facile display.
  I am including a example from our test suite showing input with mixed
cartesian/internal coordinates.  It does an optimization calculating the
nuclear second derivative at the first point, with the STO-3G basis and the
restricted Hartee-Fock hamiltonian.  Data saved in the checkpoint file, named
in the first line can be passed to later jobs, i.e. structures, wavefunctions
and second derivatives to initialize optimization bigger basis set or a
different model.

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