From chemistry-request@server.ccl.net  Thu Oct 28 07:12:57 1999
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From: Christoph.van.Wuellen@ruhr-uni-bochum.de
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Subject: Re: CCL:DFT-NMR & ECP's
To: chburger@aci.unizh.ch (Dr. Peter Burger)
Date: Thu, 28 Oct 1999 13:03:08 +0200 (MSZ)
Cc: chemistry@ccl.net
In-Reply-To: <Pine.SGI.3.95.991027230319.14322A-100000@rzusgi.unizh.ch> from "Dr. Peter Burger" at Oct 27, 99 11:11:36 pm
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If carbon atoms are bound to heavy atoms, there might be a substantial
spin-orbit effect on the 13C shielding. As fas as I recall, this effect
is, e.q. for CI4, much larger than the scalar-relativistic contribution.
This depends on the type of the "heavy atom" bound to C, so no general
conclusion is possible.

You have not specified what you mean with "ECP calculations" but I guess
this are scalar-relativistic (i.e. one-component) calculations.

---------------------------+------------------------------------------------
Christoph van Wullen       | Fon (University):  +49 234 32 26485
Theoretical Chemistry      | Fax (University):  +49 234 32 14109
Ruhr-Universitaet          | Fon/Fax (private): +49 234 33 22 75 
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From chemistry-request@server.ccl.net  Thu Oct 28 10:45:31 1999
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Message-ID: <38185FF2.F6E0FA3@engr.uconn.edu>
Date: Thu, 28 Oct 1999 10:38:42 -0400
From: Yiping Wang <yw33@engr.uconn.edu>
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To: chemistry@ccl.net
Subject: question about C++/Fortran
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Dear CCL:

I am working on programming using Visual C++. However I need a
subroutine written by Fortran. So I wrote the following code in VC++ and
Microsoft Fortran, respectively:

test.cpp

#include <stdio.h>
#include <stdlib.h>
#include <windows.h>
#include <fstream.h>


//------------------interface things-------------------------------

_declspec (dllimport) void MYADD(int*,double*,double*);

typedef void (*addPTR) (int*,double*,double*);

addPTR add_;


//------------------------------------------------------------------


int main()
{ ////load dll library and set function pointers////
 HINSTANCE hinst;
 hinst = LoadLibrary("..\\testFortran\\Debug\\testFortran.dll");
 add_ = (addPTR)GetProcAddress((HMODULE)hinst,"MYADD");

 double zz;
 double *x,*y;
 x=new double[2];
 y=new double[2];
 double a, b;
 x[0]=10.0;
 x[1]=50.0;
 int n;

 a=100.0;
 n=2;
 zz=100.0;
 add_(&n,&a,&b);

 cout<<"\nb="<<b;
 cout<<"\nz="<<z;
 cout<<"\nn="<<n;
 cout<<"\nx[0]="<<x[0];
 cout<<"\nx[1]= "<<x[1];
 cout<<"\ny[0]="<<y[0];
 cout<<"\ny[1]="<<y[1];
 cout<<"\nz="<<zz;
 return 0;

}
test.f file

 SUBROUTINE MYADD(N,X,Y)

     !MS$ATTRIBUTES DLLEXPORT :: MYADD
     !MS$ATTRIBUTES ALIAS : 'MYADD' :: MYADD

      INTEGER N
      REAL X,Y

     Y=-X

 RETURN
 END

After calling function add_, the program gave me the correct answer for
b. However right after call add_, something is messed up. For example,
the value of n and z are changed. I create a testFortran.dll
inMircrosoft Power Station and a test.dsw in Visual C++, which is type
of Window32 Console application.

I will appreciate if anyone can give me suggestion about how to do
multi-language programming especially beteween C++ and Frotran in Visual
C++ and Microsoft Fortran environments.
Sincerely,

Yiping Wang
yw33@engr.uconn.edu



From chemistry-request@server.ccl.net  Wed Oct 27 12:07:27 1999
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Date: Wed, 27 Oct 1999 17:29:27 +0200
From: ajesus@klingon.uab.es (antonio jesus morreale)
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To: chemistry@ccl.net
Subject: Dear all

I would like to know if someone knows about some recent theoretical 
calculation on the reduction of nitriles using borane as reductor.
Thanks, 
Antonio Morreale
From chemistry-request@server.ccl.net  Thu Oct 28 17:54:59 1999
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Date: Thu, 28 Oct 1999 15:52:01 -0600
To: chemistry@ccl.net
From: Benny  Moritz <bmoritz@chem10.idbsu.edu>
Subject: MP2 Optimization
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Dear Netters,

	I recently ran an optimization on a Perfluoro-2-Azopropene molecule using
MP2 (Gaussian 98) to locate the transition state.  I used the opt=Z-Matrix
command in order to freeze the bond angle between the C-N=C bond.  I was
able to get the transition state I was looking for using this option, but
now I would like to run the optimization again without using the Z-Matrix
command to see if I still get the transition state.  I would like to use
the checkpoint file from the original job, but without the constraint.  How
do I go about doing this?

Thank You,
	Ben Moritz

bmoritz@chem.boisestate.edu




"Whom the Gods destroy, they first make mad."