[CP2K-user] [CP2K:10779] The orbital type in ATOM code

[hut... at chem.uzh.ch]

Hi

in the atomic code you can use basis function of different type.
For Gaussian functions you can have a geometrical series of exponents
(GEOMETRICAL_GTO), just a list of exponents (GAUSSIAN) or a contracted
set of GTOs (CONTRACTED_GTO). You can optimize the exponents for the
first two options.

regards

Juerg Hutter
--------------------------------------------------------------
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
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: ningz... at gmail.com
Sent by: cp... at googlegroups.com
Date: 09/25/2018 07:20PM
Subject: [CP2K:10779] The orbital type in ATOM code

Hi all,
    I use the ATOM code to generate the atomic gaussian exponents. But I do not know how to specify the orbital type in ATOM code. What is the difference between GEOMETRICAL_GTO and GAUSSIAN orbital type?
    With my best regards,
    Zhi  
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