Subject: MOPAC/Dipole Moment calculations

From: Vagster <[email-masked]>
Date: Tue, 28 Oct 1997 11:32:34 +0000 (GMT)

Hi there

I am currently using Cerius2 V3 and MOPAC to calculate dipole moments for 
single molecules. However, I now wish to rotate one particular bond by 
say 5 degrees and calculate the dipole moment and repeat this for the 
whole 360 degrees thus giving me a view of how the dipoles change with 
single bond rotations.

Can this be done using Cerius2 and MOPAC ? or can it be done using just 
MOPAC ?

If not, can anybody recommend a piece of software which can do this ? 
I have access to Pentiums, SGI or Sun workstations but the software must be 
freely available.

Cheers for any advice

Steve Todd

	".... for a country is considered the more civilized
	 the more the wisdom and efficiency of it's laws
	 hinder a weak man from becoming too weak or a powerful
	 one becoming too powerful."
			If This Is a Man - Primo Levi

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