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

[Hua Tian]

Dear Prof. Hutter,
Thank you very much for your early reply and guidance. I will trying using 
other double-zeta basis sets in Gaussian.
Sincerely, 
Tian Hua


在 2020年6月4日星期四 UTC+8下午9:16:38，jgh写道：
>
> 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: h... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
>
> -----c... at googlegroups.com <javascript:> wrote: ----- 
> To: "cp2k" <c... at googlegroups.com <javascript:>> 
> From: "Hua Tian" 
> Sent by: c... at googlegroups.com <javascript:> 
> 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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