[CP2K-user] [CP2K:21981] Re: input files for geomtery optimization + normal mode calculations, DFT/B3LYP/6-31G(d, p))

[Darek]

Thank you for your answer.

I have known this websistes; nevertheless, I have still some unvertainties:

- the  RUN_TYPE should be obviously set to GEO_OPT. Hence, I wonder whether 
adding the &MOTION block with  &GEO_OPT sub-block is necessary if I prefer 
to rely on default parameters of CP2K?

- what would be a better approach to geometry optimization - to rely on 
traditional diagonalization or utilize orbital transformation (OT) methods, 
e.g. DIIS?

- the input file needs to contain information about the unit cell 
parameters. Meanwhile, I am interested in the analysis of a single molecule 
in a vacuum. Despite the fact that I sepcified PERIODOC as NONE, the 
program still urges me to speicfy the dimensions of a unit cell. Should I 
worry about it?

środa, 19 listopada 2025 o 11:03:16 UTC+1 Marcella Iannuzzi napisał(a):

> Dear Derek, 
>
> Have a look at the tutorials and materials available on line
> For instance: 
> https://manual.cp2k.org/trunk/methods/optimization/geometry.html
> https://manual.cp2k.org/trunk/methods/dft/index.html
>
> Regards
> Marcella
>
>
>
> On Monday, November 17, 2025 at 9:22:17 AM UTC+1 Darek wrote:
>
>> Dear CP2K community,
>>
>> I would like to use CP2K software to reproduce the results obtained with 
>> GAUSSIAN.
>> I would like to (i) optimize the geometry and (ii) calculate the normal 
>> modes (perform a vibrational analysis) for the molecule C20H22N8O6S2, 
>> characterised with the following atomic coordinates:
>>
>>     S    -0.9348288137    1.7376071546 <(737)%20607-1546>   
>>  -0.2570119375
>>     S    -8.5585608658    -1.6464676835 <(646)%20467-6835>    0.
>> 3682299649 <(368)%20229-9649>
>>     O    -1.7225075170    -2.4392359635    0.7342302791 
>> <(734)%20230-2791>
>>     O    5.6622419631 <(662)%20241-9631>    1.3122457843 
>> <(312)%20245-7843>    1.1113174377
>>     O    0.9652905974    -3.1942561175    -0.3363487203 
>> <(336)%20348-7203>
>>     O    2.1658590079    -2.3323000791    1.3665937632
>>     O    -4.9053238253    0.1673494117    -2.0463926347
>>     O    -4.4544493435    2.7626511207    0.2379754834
>>     N    6.3545677018 <(354)%20567-7018>    -0.4587005407 
>> <(458)%20700-5407>    -0.2173058006 <(217)%20305-8006>
>>     N    -0.4169350061 <(416)%20935-0061>    -0.9115933817   
>>  -0.5569211969
>>     N    9.4893184194    1.4033386030 <(403)%20338-6030>    -0.1592059976
>>     N    -3.5658274844    -0.0051180853    -0.2025982838 
>> <(202)%20598-2838>
>>     N    -5.6885165154    2.1721371832    0.5259183181 <(525)%20918-3181>
>>     N    -8.1321722706    0.8440732729    0.7945817183
>>     N    -7.0363906121    -1.0486351883    -0.0393578921
>>     N    -10.2999029178    0.2054481393    1.4678591822
>>     C    7.7930165612    -0.2143135270 <(214)%20313-5270>   
>>  -0.1716658051
>>     C    -1.1573409766    0.1792764349    -1.1905621796
>>     C    -2.4777133786    -0.6180481502    -0.8958502950
>>     C    8.3918274207    -0.1136621170    1.2686455991
>>     C    8.2402637597    1.1016089745    -0.8605544139 <(860)%20554-4139>
>>     C    5.7629413554 <(762)%20941-3554>    -1.4298637284   
>>  -1.1360479512
>>     C    9.1719475958    1.2144171484 <(214)%20417-1484>    1.2655995449
>>     C    4.2744882080    -1.4762775994    -0.7213993948
>>     C    -1.5663836612 <(566)%20383-6612>    -1.5577557543 
>> <(557)%20755-7543>    -0.0680720881
>>     C    4.0716025858    -0.1943625484    0.0315586064
>>     C    5.4238465941    0.3368927791    0.4035861552 <(403)%20586-1552>
>>     C    0.8933804250    -0.8577504747 <(857)%20750-4747>   
>>  -0.0585808185
>>     C    1.5674965874 <(567)%20496-5874>    0.3257798306    0.0133754186
>>     C    0.9014451990    1.6520119865    -0.3441922521
>>     C    2.9759425706    0.5127570608    0.3634760559 <(363)%20476-0559>
>>     C    1.4231751897    -2.1709072151    0.4227074326
>>     C    -4.7170438553    0.3479662498 <(347)%20966-2498>    -0.
>> 8559959974 <(855)%20995-9974>
>>     C    -5.7802339700    0.9914077791    0.0248863957
>>     C    -7.0237244808    0.2344333237    0.2587938635
>>     C    -9.0780969978    -0.0503761848    0.9219919910
>>     H    8.2557508097    -1.0585499776    -0.6901466240
>>     H    -0.9003302047    0.3233656666 <(323)%20365-6666>   
>>  -2.2436882539
>>     H    -2.8751271072    -1.0778735441    -1.8043237475 
>> <(804)%20323-7475>
>>     H    9.0589202460    -0.9618997498    1.4505744426 <(450)%20574-4426>
>>     H    7.6084764024 <(608)%20476-4024>    -0.1201450754    2.0277323384
>>     H    8.4138713866    0.9747068173    -1.9356106950
>>     H    7.4570829920    1.8630843159    -0.7155959013 <(715)%20595-9013>
>>     H    6.2534029772 <(253)%20402-9772>    -2.4044071516 
>> <(404)%20407-1516>    -1.0347403146
>>     H    5.8815186564    -1.1032004513    -2.1801586531
>>     H    8.5304379131    2.0138676841    1.6714600705
>>     H    10.0909812875    1.1704579948    1.8605596531 <(860)%20559-6531>
>>     H    4.1026327029    -2.3209826434 <(320)%20982-6434>   
>>  -0.0425246521
>>     H    3.5956582393    -1.6006612694 <(600)%20661-2694>    -
>> 1.5729579051 <(572)%20957-9051>
>>     H    9.8046010548    2.3522733933 <(352)%20273-3933>    -0.3518809070 
>> <(351)%20880-9070>
>>     H    1.2572463082 <(257)%20246-3082>    2.4200491362    0.3506538043 
>> <(350)%20653-8043>
>>     H    1.2241001402    1.9694008035    -1.3440223345
>>     H    3.1977496713    1.4412646320 <(441)%20264-6320>    0.8921322369
>>     H    -3.4461485491    0.2673126885    0.7641005027
>>     H    1.2586806877    -4.0116269657    0.1086545502
>>     H    -4.5381784035    3.6359508941    0.6535919460
>>     H    -10.5286245204    1.1873855850    1.5623283595 
>> <(562)%20328-3595>
>>     H    -11.0747019402    -0.3991506813    1.2341985330
>>
>> Could you help me in preparing the synatctically correct input files to 
>> accomplish this task?
>> CP2K software offers mamy default options and thus I am unsure which 
>> keywords must necessarily be included in the input files.
>> For instance, I am not sure whether I should include the &MOTION block in 
>> the input file to optimize the geomtery.
>> My intention is to perform the calculations using an all-electron 
>> potential (not pseudopotential) and obtain the normal modes saved in the 
>> MOLDEN format.
>>
>> Hence, I would like to kindly ask for the support of an experienced CP2K 
>> user for the support in the preparation of working input files.
>>
>> Thank you in advance,
>> Darek
>>
>

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