Subject: PM3(tm) Spartan can not do it.

From: Peking <[email-masked]>
Date: Mon, 11 Dec 1995 09:35:41 -0500 (EST)

Dear netters,
	I found that although Spartan claim it can do PM3(tm) 
calculation. It turns out if you do submit this kind of job,it can not do 
it. 
	I try to use it for optimizing the geometry of a 35 atoms system
including a Ti, When I submit the job, the computer told me that PS-GVB
basis function has not installed! 

	Does anyone know which software can do this calculation? furthur if 
I want to do the "transition structure" geometry optimization, which one 
can do?

	Thanks in advance!

xiaopeng

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From: [email-masked] (Harry C. Johnson IV)
Date: Mon, 11 Dec 95 11:14:40 -0800

>>>>> "xiaopeng" == Peking  <[email-masked]> writes:

    xiaopeng> Dear netters, I found that although Spartan claim it can
    xiaopeng> do PM3(tm) calculation. It turns out if you do submit
    xiaopeng> this kind of job,it can not do it.  I try to use it for
    xiaopeng> optimizing the geometry of a 35 atoms system including a
    xiaopeng> Ti, When I submit the job, the computer told me that
    xiaopeng> PS-GVB basis function has not installed!

Hmmm...  Spartan version 4.0 with PM3(tm) and Ti parameters has been
out for quite some time and many of our users, including myself, have
done calculations on Ti complexes, as well as several other transition
metals without trouble.  The problem you have encountered is that you
have attempted to run PM3(tm) _with_ the solvation model.  The two are
not compatible at this time.  If you look in your output file you will
see a message to that effect.  The error message which shows up in the
graphics dialog is actually incorrect, and will be changed in the
future.  Your calculation should run correctly if you specify no
solvent.

    xiaopeng> 	Does anyone know which software can do this
    xiaopeng> calculation? furthur if I want to do the "transition
    xiaopeng> structure" geometry optimization, which one can do?

Spartan is the only software package of which I am aware that can
perform PM3(tm) calculations, however, there may be others that can
perform semi-empirical calculations on Ti, using ZINDO for instance.
Spartan can perform the transition structure optimization in which you
are interested as well as several other types of calculations.
However, the current solvent models do not support d-orbital
contributions.

Hope this helps!
-Harry

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