[CP2K-user] [CP2K:18442] molden file with the information of unoccupied orbitals

[Grzegorz Wieczorek]

Hello!
I bump this thread to ask the same questions. Is there a way to include 
unoccupied orbitals in molden file for calculations done with OT?
Best Regards,
g

On Tuesday, February 15, 2022 at 2:17:14 PM UTC+1 Leili Rassouli wrote:

> Dear Matthias,
> Thank you for your response. I use OT which is why I didn't try ADDED_MOS. 
> Best,
> Lili
>
> On Tue, Feb 15, 2022, 5:29 AM Krack Matthias (PSI) <matthia... at psi.ch> 
> wrote:
>
>> Hi Lili
>>
>>  
>>
>> Did you try already the ADDED_MOS 
>> <https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#ADDED_MOS> 
>> keyword? The latest cp2k release version 9.1 supports -1 for the 
>> calculation of all available MOs. Note that ADDED_MOS requires 
>> diagonalization, i.e. it does not work with OT.
>>
>>  
>>
>> HTH
>>
>>  
>>
>> Matthias
>>
>>  
>>
>> *From:* cp... at googlegroups.com <cp... at googlegroups.com> *On Behalf Of *Leili 
>> Rassouli
>> *Sent:* Monday, February 14, 2022 6:31 PM
>> *To:* cp2k <cp... at googlegroups.com>
>> *Subject:* [CP2K:16591] molden file with the information of unoccupied 
>> orbitals
>>
>>  
>>
>> Dear CP2K community,
>>
>> I want to print the information of unoccupied molecular orbitals into a 
>> .molden file. 
>>
>> I couldn't find any function to specify NLUMO in FORCE_EVAL / DFT / PRINT 
>> / MO_MOLDEN section. The printed .molden file just provides the information 
>> of occupied orbitals.
>>
>> In the / FORCE_EVAL / DFT / PRINT / MO section, I can specify the desired 
>> MO_INDEX_RANGE to be printed in .MOLog file. Is there any way to print this 
>> information (for all occupied and unoccupied orbitals) in a .molden file?
>>
>>  
>>
>> I really appreciate your help,
>>
>> Best regards,
>>
>> Lili Rassouli
>>
>> -- 
>> You received this message because you are subscribed to the Google Groups 
>> "cp2k" group.
>> To unsubscribe from this group and stop receiving emails from it, send an 
>> email to cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/669df8d7-f43e-41fb-8ea6-f79c89d7faadn%40googlegroups.com 
>> <https://groups.google.com/d/msgid/cp2k/669df8d7-f43e-41fb-8ea6-f79c89d7faadn%40googlegroups.com?utm_medium=email&utm_source=footer>
>> .
>>
>> -- 
>>
> You received this message because you are subscribed to a topic in the 
>> Google Groups "cp2k" group.
>> To unsubscribe from this topic, visit 
>> https://groups.google.com/d/topic/cp2k/bMUjMPlDzbo/unsubscribe.
>> To unsubscribe from this group and all its topics, send an email to 
>> cp2k+uns... at googlegroups.com.
>> To view this discussion on the web visit 
>> https://groups.google.com/d/msgid/cp2k/1a910d5c879c4835a8f0c25827a421b4%40psi.ch 
>> <https://groups.google.com/d/msgid/cp2k/1a910d5c879c4835a8f0c25827a421b4%40psi.ch?utm_medium=email&utm_source=footer>
>> .
>>
>

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/ce2e5d4c-5d7d-4fb4-bd35-5c6eb1148fe4n%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20230213/a5438301/attachment.htm>