Posted by Björn Roos on April 13, 2005 at 17:30:11:
In Reply to: centre of the charge posted by rain on April 13, 2005 at 09:31:07:
: I am trying to add the rydberg orbitals to the ano-L, but the detailed process of confirming the centre of the charge is omitted in the manual. could you tell me how to do it? it is better to give me a example. thanks
This is what you do:
1.Perform a calculation on the positive ion. Find the center of charge. It is given by the dipole moment. This is the center where you shall put your Rydberg functions. For more details see "Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy, page 357 (ed. S. Langhoff) Kluwer (Dordrecht 1995). ISBN 0-7923-3264-4.