GTH basis set generation for lanthanide ions-cp2k

[Rizwan Nabi]

Hi

I am trying to use CP2k.2.5.1 version for geometry optimization of lanthanide complexes. I cant find the way to obtain the GTH basis set for lanthenide metals/ions. 

I want to run a job using lanthenide complexes for which I need GTH_BASIS_SET ,as I do not have the GTH_BASIS_SET for lanthenoid metals.

Would anyone please provide me the GTH_BASIS_SET for the said metals or atleast give me an idea as to how to generate GTH_BASIS_SET for the lanthenoid metals/ions.

Looking forward for your response.

THANKS

[S Ling]

Hi

You may use the attached DZVP quality basis set which I have produced for La. Please use it together with the GTH-PBE-q11 pseudopotential for La which you can find in $CP2K/cp2k/data/GTH_POTENTIALS. I haven't done rigorous test for this basis set, so please test it before production and use it at your own risk.

SL

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[Rizwan Nabi]

Thank you sir for your kind reply but unfortunately I did not get any attachment you were talking about.

I need  GTH_BASIS_SET for all lanthenide metals (lanthenide series) i.e from La to Lu if possible.

looking forward for your response sir. 
On Wednesday, February 11, 2015 at 12:20:39 AM UTC+5:30,

[S Ling]

Sorry, it's my fault. Please see below the basis set which I have produced for La.

I am afraid I have only got DZVP-MOLOPT-SR-GTH basis set for La.

SL

La DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q11

 1

 2 0 3 7 3 2 2 1

      2.61043358  0.35199091  0.10272260 -0.06808113 -0.15151046  0.13381188  0.07768261 -0.04502434  0.56108153

      1.97548354 -0.60467225 -0.25822195  0.15310013  0.39322808 -0.41126147 -0.24128689  0.08813749 -0.67966568

      1.37683237 -0.12976539  0.21539666  0.05799973 -0.18082295  0.15710279  0.17606169 -0.16037691  0.42347127

      0.50317401  0.38709867 -0.03637620 -0.61681449  0.01304460  0.76568902  0.24859282  0.69197494  0.07320467

      0.21379586  0.29290169 -0.25270638 -0.06902891 -0.40402320  0.24356893  0.69804651  0.32599357  0.19414921

      0.08361942  0.48342794  0.12965143  0.75484782 -0.67849916 -0.31853420  0.56934571 -0.49399811  0.02544931

      0.03181016 -0.15586999  0.89128029 -0.11636537 -0.40737349 -0.20299666  0.17755680 -0.36789751  0.01461982

[Rizwan Nabi]

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.

 

[hut...@chem.uzh.ch]

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...@chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp...@googlegroups.com wrote: -----To: cp...@googlegroups.com
From: Rizwan Nabi
Sent by: cp...@googlegroups.com
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.

[Rizwan Nabi]

Hi

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 interpreted.