[CP2K-user] [CP2K:14337] Re: Spin Contamination

[ma...@gmail.com]

Dear Matt and Juerg,

I tried both MEDIUM and HIGH print levels, it does not appear there. It is 
an interesting guess, because I do get a lot of warning messages with the 
higher print level which suggest that multiple operations are not 
implemented in semi-empirical calculations. I'll try the same input with 
another method to see if it works or not.

Best Regards,
Mario

On Thursday, 3 December 2020 at 14:37:03 UTC jgh wrote:

> Hi
>
> My guess:
> &QS
> METHOD AM1
> &END QS
> Nobody cared to implement this for semi-empirical methods.
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Institut für Chemie C FAX : ++41 44 635 6838 <+41%2044%20635%2068%2038>
> Universität Zürich E-mail: h... at chem.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zürich, Switzerland
> ---------------------------------------------------------------
>
> -----c... at googlegroups.com wrote: -----
> To: "cp2k" <c... at googlegroups.com>
> From: "Matt W" 
> Sent by: c... at googlegroups.com
> Date: 12/03/2020 03:29PM
> Subject: [CP2K:14337] Re: Spin Contamination
>
> Maybe print level medium?
>
> On Thursday, December 3, 2020 at 2:23:36 PM UTC ma... at gmail.com wrote:
> Dear Matt,
>
> Thank you for your anwser. That was my initial expectation as well, but 
> for some reason my output does not contain the lines. I suspect that I am 
> missing something in my input, would it be possible for your to go over it, 
> I attached it with this post?
> It is a methoxy radical (something simple to understand how the input 
> works). I did try to add the "multiplicity" keyword as well, but it seems 
> that it is not necessary for this specific system as the results are the 
> same.
>
> Thank You in Advance,
> Mario
>
> ---------
> &GLOBAL
> PROJECT OPT
> RUN_TYPE GEO_OPT
> PRINT_LEVEL LOW
> &END GLOBAL
> &FORCE_EVAL
> METHOD QS
> &DFT
> &POISSON
> PERIODIC NONE
> &END POISSON
> UNRESTRICTED_KOHN_SHAM TRUE
> &QS
> METHOD AM1
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> MAX_SCF 300
> &END SCF
> &END DFT
> &SUBSYS
> &CELL
> ABC 50.0 50.0 50.0
> PERIODIC NONE
> &END CELL
> &COORD
> O -6.7915710219 0.8550291655 0.3707621229
> C -6.3610047229 2.0733410731 -0.0278225846
> H -5.2321940112 2.0805647692 -0.0050313906
> H -6.7167364006 <(716)%20736-4006> 2.8433470227 <(843)%20347-0227> 
> 0.7171003965
> H -6.7222180465 2.3418648071 <(341)%20864-8071> -1.0550067632
> &END COORD
> &END SUBSYS
> &END FORCE_EVAL
> &MOTION
> &GEO_OPT
> MAX_ITER 300
> &END GEO_OPT
> &END MOTION
> ---------
>
>
> On Thursday, 3 December 2020 at 14:15:15 UTC Matt W wrote:
> By default you should get information of the form
>
> Integrated absolute spin density : 1.2873281839
> Ideal and single determinant S**2 : 0.750000 0.761094
>
> at the end of a spin polarized SCF cycle. There is no spin purification or 
> other methods available.
>
> Matt
> On Thursday, December 3, 2020 at 1:39:51 PM UTC ma... at gmail.com wrote:
>
> Dear CP2K Community,
>
> I have not managed to find a keyword to print out the spin contamination 
> for radicals. I've tried keywords which have been mentioned in various 
> threads within this forum, but I've been unsuccessful. Is there a specific 
> keyword or maybe it is available for only specific methods?
>
> Best Regards,
> Mario 
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>
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