[CP2K-user] [CP2K:13455] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package

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

Hi

This option is, afaik, in G16 not available. They use another type
of pseudopotentials.

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
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----
To: "cp2k" <cp... at googlegroups.com>
From: "Hua Tian" 
Sent by: cp... at googlegroups.com
Date: 06/04/2020 12:43PM
Subject: [CP2K:13455] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package

Dear CP2K developers,
I am sorry to bother you for a problem about the use of the feature parameters in CP2K. I wonder if I can use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package (by using the “genecp” keyword.). If yes, what should I do to change the format of them (e.g., for the DZVP-MOLOPT-SR basis sets and GTH pseudopotentials for H.)? 
Thank you for your attention to my consultations.
Sincerely, 
Tian Hua

H  DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q1
 1
 2 0 1 5 2 1
     10.068468228533 -0.033917444900  0.059193775500  0.009905134400
      2.680222868089 -0.122202212100  0.843318328900  0.122449566500
      0.791501539122 -0.443818861200 -1.155707115500  0.477183240900
      0.239116150487 -0.453182186600  0.049479621200  0.547919678200
      0.082193184441 -0.131612861500  0.522708738000  0.869031854000

H GTH-PBE-q1 GTH-PBE
    1
     0.20000000    2    -4.17890044     0.72446331
    0


  
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