different basis set for the same element

Axel Kohlmeyer akoh... at gmail.com
Sat Sep 26 18:11:10 UTC 2009

On Sep 26, 1:26 pm, Nguyen Ngoc Ha <h.... at hnue.edu.vn> wrote:
> Dear Developers,
> I think it's better if we can use more than one basis set for one
> element such as:
> C_surface DZVP
> It can save a lot of time, especially for very large system.
> I'm trying to modiffy some parts of the code but it might be not
> sufficient.

why do you think you need to modify the code for this????

have you tried giving atoms different labels and explicitly
set the element and basis set? and then you would be done.

a quantum chemistry code doesn't care if two different
entities have the same elements.

i would also like to caution you to pay attention
to BSSEs and the fact the method you describe is
usually used to terminate slabs towards the bulk
and then done with fixed positions on the small basis
set atoms plus one layer of "normal" atoms and careful
tests as to how many layers need to be let free.


> Best regards,
> Nguyen, Ngoc Ha
> Hanoi National University of Education

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