[CP2K-user] Unable to reproduce results of geometry optimisation (PM3) calculations

[Salomé Llabrés]

Hi, 


I am trying to reproduce a tutorial that uses Gaussian with CP2K, and I 
have problems reproducing the results originally achieved. 


The tutorial describes a fairly simple Diels-Alder reaction using PM3 
semiempirical. This is an old GROMACS tutorial that uses Gaussian98: 
http://wwwuser.gwdg.de/%7Eggroenh/EMBO2004/html/qmvacuum.html#top 


I was able to reproduce the reactant, transition state and product energies 
described in the tutorial using Gaussian09. However, when I attempted to 
reproduce the results with CP2K, I do not obtain the same energy profile. 


I am asking for advice on how to fix this problem and obtain reproducible 
results in CP2K. 


I have documented the protocol to run these simple calculations here : 
https://github.com/bioexcel/cp2K_qmmm_tutorials_for_biological_simulations/tree/master/GMX_DAA


These are the results I obtained so far. 


*Energy / kJ mol-1*

*Reactants*

*Transition States*

*Product*

GMX Tutorial (Gaussian98)

0.00

202.17

-34.13

Gaussian09

0.00

200.06

-36.37

CP2K

0.00

152.65

-175.81


I tried to fine-tune the parameters of the input file but I cannot find the 
reason behind these different energy profiles. Here it is a list of the 
different attempts to solve this problem I tried: 

   - The optimiser has a very significant effect on the structure. 
      - CG gets a similar structure than Gaussian. 
      - BFGS leads to the structure after SO2 expulsion. This method cannot 
      be used with the DIMER method.  
   - SCF convergence: Using MAX_SCF 2000 is useful to converge the SCF in 
   these simulations. 
   - GRID CUTOFF convergence doesn't affect the accuracy of these small 
   systems.

Please find attached input and output files for these files. Also you can 
find the protocol used in this GitHub 
environment: https://github.com/bioexcel/cp2K_qmmm_tutorials_for_biological_simulations/tree/master/GMX_DAA


Thank you very much in advance, 


Salomé Llabrés, PhD 

Applications developer in Data science

EPCC

University of Edinburgh, UK
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_P_geoopt.pm3.inp
Type: chemical/x-gamess-input
Size: 2730 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_R_geoopt.pm3.inp
Type: chemical/x-gamess-input
Size: 2778 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment-0001.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_P_geoopt.pm3.out.gz
Type: application/octet-stream
Size: 707768 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_R_geoopt.pm3.out.gz
Type: application/octet-stream
Size: 650892 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment-0001.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_TS_geoopt.pm3.inp
Type: chemical/x-gamess-input
Size: 3185 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment-0002.inp>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: cp2k_TS_geoopt.pm3.out.gz
Type: application/octet-stream
Size: 2910780 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20191024/2d33ba64/attachment-0002.obj>