[CP2K-user] How to use the MOLOPT-SR basis sets and GTH pseudopotentials in Gaussian (09 or 16) package

Hua Tian nju... at gmail.com
Thu Jun 4 10:43:36 UTC 2020


Dear CP2K developers,
I am sorry to bother you for a problem about the use of the feature 
parameters in CP2K. I wonder if I can use the MOLOPT-SR basis sets and GTH 
pseudopotentials in Gaussian (09 or 16) package (by using the “genecp” 
keyword.). If yes, what should I do to change the format of them (e.g., for 
the DZVP-MOLOPT-SR basis sets and GTH pseudopotentials for H.)? 
Thank you for your attention to my consultations.
Sincerely, 
Tian Hua

H  DZVP-MOLOPT-SR-GTH DZVP-MOLOPT-SR-GTH-q1
 1
 2 0 1 5 2 1
     10.068468228533 -0.033917444900  0.059193775500  0.009905134400
      2.680222868089 -0.122202212100  0.843318328900  0.122449566500
      0.791501539122 -0.443818861200 -1.155707115500  0.477183240900
      0.239116150487 -0.453182186600  0.049479621200  0.547919678200
      0.082193184441 -0.131612861500  0.522708738000  0.869031854000

H GTH-PBE-q1 GTH-PBE
    1
     0.20000000    2    -4.17890044     0.72446331
    0


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