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DZP equivalent basis Date: 2011/05/24 22:35 Name: David Dear Developers, What would be the general rule to construct DZP basis set equivalent basis with the openmx basis notation? thanks, David

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Re: DZP equivalent basis ( No.1 ) Date: 2011/05/24 23:34 Name: T.Ozaki Hi, For carbon having 2s and 2p valence electrons in the pseudopotential, 's2p2d1' corresponds to the DZP basis set. One can easily deduce the DZP basis set for each element from the example. Regards, TO Re: DZP equivalent basis ( No.2 ) Date: 2011/05/25 00:18 Name: David Thanks the quick reply. Can you confirm do I understand correctly the followings : if I set 's21p21d1' basis for carbon, basically i would get an optimized SZP basis set, is that right? thanks, David Re: DZP equivalent basis ( No.3 ) Date: 2011/05/25 08:58 Name: T.Ozaki Hi, > if I set 's21p21d1' basis for carbon, basically i would get > an optimized SZP basis set, is that right? If you perform the orbital optimization, you may get an optimized SZP in this case. Regards, TO Re: DZP equivalent basis ( No.4 ) Date: 2011/05/25 18:51 Name: David Dear Ozaki, for carbon it is clear, but i found my self confused in the case of gold: the valence is 5s5p5d6s, in that case s4p2d2f1 or s4p3d2 corresponds to DZP basis set? thanks David Re: DZP equivalent basis ( No.5 ) Date: 2011/05/26 00:08 Name: T.Ozaki Hi, Since the 5s and 5p states are semicore, they do not change so largely depending on its chemical environment, which may allow us to allocate one orbital only for the 6s state in a sense of DZ. So, s3p1d2 can be the DZ basis set, while s3p2d2 is better due to the low-lying 6s state. Then, one may think of which one, p or f orbital should be added as polarization orbital. Perhaps, the next important orbital is the p-orbital, leading to s3p3d2 as the DNP basis set. Of course this must be checked by actual calculations. Regards, TO

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