[CP2K:6095] GTH basis set generation for lanthanide ions-cp2k

Rizwan Nabi rizwan... at gmail.com
Wed Feb 18 08:42:05 UTC 2015

would you please tell me what is the significance of all those numerical 
that you have used for the basis set of La and how can these numbers be 

On Friday, February 13, 2015 at 3:56:06 PM UTC+5:30, jgh wrote:
> Hi 
> generating basis sets needs know how and patience and a lot of testing. 
> You can use the CP2K atomic code to help you in this task. 
> In the directory ../tests/ATOM/regtest-2 there are three files 
> that are used to generate a Ru basis set. One run optimizes the exponents 
> of a predefined basis (number of exponents per l) and another run 
> generates the contractions using a response function approach. 
> There are many other recipes available in the quantum chemistry 
> literature. 
> regards 
> Juerg 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: -----To: 
> cp... at googlegroups.com <javascript:> 
> From: Rizwan Nabi 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 02/12/2015 06:26PM 
> Subject: Re: [CP2K:6095] GTH basis set generation for lanthanide ions-cp2k 
> Thank you sir for your kind information, but I have one request sir.would 
> you please provide me the same basis sets for other lanthenide metals i.e 
> from Ce to Lu.I am trying to find out some way to generate the 
> GTH_BASIS_SET for these metals but presently I do not have any idea  as to 
> how to generate, as I have started working with cp2k by last month only. I 
> am new in this field,so I request  your kind nature to help me out of this 
> problem. 
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