[ADF-LIST] Export data from material studio to ADF package

نها احمد حسن احمد وزان nwazzan at kau.edu.sa
Sat Oct 14 14:40:18 CEST 2017

Good morning,

I have this question please:

I have run a calculation using the polymorph predictor module in Materials
Studio 5.5 program to predict the crystal structure of designed hole
transporting materials. I have got a frame represents the most stable
crystal structure of the minimum energy like the one represented in the
picture below:

[image: Inline image 1]

Now with a cell that has two molecules, I want to calculate the charge
transfer integral between the two molecules using the ADF package.

But, I do not know how to open the .xsd file in the material studio in the

I have tried to export the file in different extension such as .mol2, .pdb,
.cif but I have distorted molecular structure!

Could you please advise me about this topic.


Note: I am a new user of the ADF package

Dr. Nuha Wazzan
Associate Professor of Physical Chemistry

School of Chemistry
King Abdulaziz University
P.O Box 42805
Jeddah 21551
Saudi Arabia

e-mail: nwazzan at kau.edu.sa

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