<div dir="ltr">Dear Thomas and Tiziano: <div><br>Many thanks to both of you! </div><div><br></div><div>Best regards, </div><div><br></div><div>YGH</div><div>在 2019年2月15日星期五 UTC下午4:24:06,Tiziano Müller写道:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear YG Huang,
<br>Dear Thomas,
<br>
<br>the Peintinger basis sets are part of the CP2K distribution package 
<br>since v6.1 (in data/BASIS_pob-TZVP). Also included are MOLOPT-derived 
<br>augmentation basis sets (plus-pob-TZVP).
<br>
<br>Best regards,
<br>Tiziano
<br>
<br>On 15.02.19 16:38, Thomas Kühne wrote:
<br>> Dear YG Huang,
<br>> 
<br>> please find the updated file attached.
<br>> The Peintinger basis set are denoted
<br>> as pob-DZVP, pob-TZVP etc.
<br>> Please do not forget to cite their paper!
<br>> 
<br>> Best,
<br>> Thomas Kühne
<br>> 
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<br>> 
<br>> 
<br>>> Am 15.02.2019 um 16:10 schrieb Thomas Kühne 
<br>>> <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tdku...@mail.uni-paderborn.<wbr>de</a> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">tdku...@mail.uni-<wbr>paderborn.de</a>>>:
<br>>>
<br>>> Dear YG Huang,
<br>>>
<br>>> my postdoc will arrange the basis set and sent you
<br>>> and the CP2K repository the updated file during the
<br>>> course of next week.
<br>>>
<br>>> Best regards,
<br>>> Thomas Kühne
<br>>>
<br>>>> Am 15.02.2019 um 12:06 schrieb y huang <<a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a> 
<br>>>> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a>>><wbr>:
<br>>>>
<br>>>> Dear Prof. Thomas:
<br>>>>
<br>>>> Many thanks for your help!
<br>>>> I found the reference paper about the Peintinger all-enectron basis 
<br>>>> sets.
<br>>>> But I can not find the basis set file in the lib of cp2k.
<br>>>> Could you help to point out how can I get the basis file?
<br>>>>
<br>>>> Best regards,
<br>>>>
<br>>>> YG Huang
<br>>>> ------------------
<br>>>> <a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a> <mailto:<a href="javascript:" target="_blank" gdf-obfuscated-mailto="edG0oXJ_GgAJ" rel="nofollow" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">yghu...@gmail.com</a>>
<br>>>> Department of Chemistry,
<br>>>> Nanjing University,
<br>>>> Jiangsu, China
<br>> 
<br>> ==============================
<br>> Thomas D. Kühne
<br>> Dynamics of Condensed Matter
<br>> Chair of Theoretical Chemistry
<br>> University of Paderborn
<br>> Warburger Str. 100
<br>> D-33098 Paderborn
<br>> Germany
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<br>> 
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<br>
<br>-- 
<br>Tiziano Müller
<br>University of Zurich
<br>Department of Chemistry
<br>Winterthurerstrasse 190
<br>CH-8057 Zürich
<br>
<br>Tel: +41 44 63 54234
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