[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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