[CP2K-user] [CP2K:16172] "derivative bigger than 2 not implemented" in TDDFT calculations

[hutter at chem.uzh.ch]

Hi

the recent versions of CP2K have an improved TDDFT module.
You want to have a look and check the regtest section for
sample inputs.

regards

Juerg Hutter
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie                E-mail: hutter at chem.uzh.ch 
Universität Zürich                  
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
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-----cp2k at googlegroups.com wrote: -----
To: "cp2k" <cp2k at googlegroups.com>
From: "李文珂" <13545373270 at 163.com>
Sent by: cp2k at googlegroups.com
Date: 11/03/2021 04:08AM
Subject: [CP2K:16165] "derivative bigger than 2 not implemented" in TDDFT calculations

Dear all, 

I used CP2K 6.1 to conduct TDDFT calculations with truncated PBE0 functional based on ADMM method. 

However,  I got an error "derivative bigger than 2 not implemented" . 
 * [ABORT]                                                                     *
 *  \___/                derivatives bigger than 2 not implemented             *
 *    |                                                                        *
 *  O/|                                                                        *
 * /| |                                                                        *
 * / \                                            xc/xc_xpbe_hole_t_c_lr.F:199 *
 *******************************************************************************

I  tried the suggestion in other thread, adding the EXCH_CORRECTION_FUNC PBEX, it did not work neither.

The inputfile is attached.

Thank you!

Best regards,

Wenke  
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[attachment "TDDFPT-test.sh" removed by Jürg Hutter/at/UZH]

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