different basis set for the same element

Nguyen Ngoc Ha ha... at hnue.edu.vn
Sat Sep 26 19:26:34 CEST 2009


Dear Developers,
I think it's better if we can use more than one basis set for one
element such as:

C SZV
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.

Best regards,

Nguyen, Ngoc Ha
Hanoi National University of Education



More information about the CP2K-user mailing list