Ceilidh ... Necessity of same basis function

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Necessity of same basis function

Dear all,
I have chosen MINI basis set with d and p orbital for Bathocuproine (BCP) adsobed on metal (111) surface and metals are Ca, Mg and Al. I have done this for minimum bound configuration for a particular structure. Once I got minimum bound configuration, I used 6-31G basis set for calculation of energy levels and molecular orbitals for same structure. The cause is that I could not get minimum bound configuration for a particular structure for above mentioned metals using 6-31G basis set even at a larger distance than found by B3LYP5/MINI(d,p). Is this possible or not? If possible, is it reliable or not?
I will have to submit a paper in International Research Papers. So I am confused here. I have got minimum bound configuration for Ca at 4.4 Angstron, Mg at 4.0 Angstron and Al at 4.4 Angstron. When I used 6-31G basis set for similar structure to get minimum bound configuration, I could not get around 5.0 Angstron or higher value.
Thanking all
Mahesh Bhatt
University of Tsukuba
Japan

Fri Nov 7 '08 7:34am

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