Add in DLPNO-CCSD(T)/def2-tzvp//wb97xd/def2tzvp model chemistry into the reference database #404
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Additions made possible by the code add to RMG-Py here, but the two PRs can be merged independently |
cgrambow
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Apr 30, 2020
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Some discussion needed. Also related to ReactionMechanismGenerator/RMG-Py#1935.
| @@ -5,6 +5,40 @@ adjacency_list: | | |||
| 3 H u0 p0 c0 {1,S} | |||
| 4 H u0 p0 c0 {2,S} | |||
| calculated_data: | |||
| dlpno-ccsd(t)/def2-tzvp//wb97xd/def2tzvp: | |||
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I suggest we establish consistent naming conventions everywhere and use notation including hyphens, i.e., dlpno-ccsd(t)/def2-tzvp//wb97x-d/def2-tzvp. I also note this in ReactionMechanismGenerator/RMG-Py#1935.
| @@ -73,6 +73,40 @@ calculated_data: | |||
| - N | |||
| - N | |||
| - H | |||
| wb97xd/def2tzvp: | |||
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Same comment here. wb97x-d/def2-tzvp.
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Based on our discussion today, does this data include anions? |
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This was referenced May 12, 2020
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Thanks to @dranasinghe for the calculations!!
This PR also fixes some issues with existing species in the reference species database