stopsign.inp dosenot work with ADC2 method

[Xuefang Yu]

Dear Newton-X developers,

 

I am working with Newton-X (V 2.4) interfaced to Turbomole (6.5), using the ADC(2) theoretical model. I would like to use the stopsign.inp to let the dynamics stop with conditions. The dynamics runs reasonably, but the stopsign.inp dosenot work. In the runnx.error,  I found the following errors.

dscf ended normally

master: regular termination

 dscf ended normally

 dscf ended normally

mv: ‘control’ and ‘control’ are the same file

 ricc2 ended normally

 ricc2 ended normally

 dscf ended normally

master: regular termination

 dscf ended normally

 dscf ended normally

mv: ‘control’ and ‘control’ are the same file

 ricc2 ended normally

 ricc2 ended normally

Bareword found where operator expected at ./ss-script.pl line 14, near ""Condition AND-1 ("E1"

        (Missing operator before E1?)

String found where operator expected at ./ss-script.pl line 14, near ")"): $and_1 <= 0.7 ? \n""

        (Missing operator before "): $and_1 <= 0.7 ? \n"?)

syntax error at ./ss-script.pl line 14, near ""Condition AND-1 ("E1"

Execution of ./ss-script.pl aborted due to compilation errors.

 dscf ended normally.

......

Would you give me some suggestions on how to solve this issue?

My sincere appreciation for any comment on how to fix it.

 

Thank you in advance from your help

Best wishes

Sincerely: Xue-fang

[Saikat Mukherjee]

Hi Xue-fang, 

Please provide the inputs.   

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Dr. SAIKAT MUKHERJEE

Post-Doctoral Research Scholar 

Prof. Mario Barbatti Group 

Institut de Chimie Radicalaire, 

Aix-Marseille University, 

13013 Marseille, France

Mobile: +33 (0)7 68 23 26 48

[Xuefang Yu]

Dear Dr. SAIKAT MUKHERJEE

Thank you for your reply. I really appreciated it.

I uploaded the input files for your references. It seems that the dynamic runs reasonably. And I also tested that

the stopsign.inp can not work even when I did the dynamics with TDDFT.

Best wishes,

Xue-fang

Saikat Mukherjee <saik...@gmail.com> 于2023年4月20日周四 23:19写道：

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