Replication Data for: Multiwavelets applied to metal-ligand interactions: Energies free from basis set errors
<|begin_of_text|><|start_header_id|>system<|end_header_id|> You are a research archivist expert in dataset metadata. Answer the question truthfully.  <|eot_id|><|start_header_id|>user<|end_header_id|> Here is the Description of a dataset. Description:'IntroductionThis Dataverse record contains data for reproducing the results in our corresponding journal article. For more information about the computational protocols used to generate the data, please see the journal article or the ChemRxiv entry (see below).How to useThis data set two data files: molecular coordinates (ALL_GEOMETRIES.txt) and metal-ligand interaction energy data (Raw_Data.csv). These formats lend themselves for easy preparation and analysis with Python.For example, in order to load the data set into a Pandas DataFrame, do the following:import pandas as pddata = pd.read_csv('Raw_Data.csv')You can prepare a list of all geometries in the following way:    with open('ALL_GEOMETRIES.txt') as f:        raw_string =' . Please return only a json list of at most 3 Keywords corresponding to the Description:.<|eot_id|><|start_header_id|>assistant<|end_header_id|> {"Answer" : ["basis set limit","benchmark","chemistry","metal-ligand interactions","multiwavelets","physics"]} <|eot_id|>
 Here is the Description of a dataset. Description:'IntroductionThis Dataverse record contains data for reproducing the results in our corresponding journal article. For more information about the computational protocols used to generate the data, please see the journal article or the ChemRxiv entry (see below).How to useThis data set two data files: molecular coordinates (ALL_GEOMETRIES.txt) and metal-ligand interaction energy data (Raw_Data.csv). These formats lend themselves for easy preparation and analysis with Python.For example, in order to load the data set into a Pandas DataFrame, do the following:import pandas as pddata = pd.read_csv('Raw_Data.csv')You can prepare a list of all geometries in the following way:    with open('ALL_GEOMETRIES.txt') as f:        raw_string =' . Please return only a json list of at most 3 Keywords corresponding to the Description:.
IntroductionThis Dataverse record contains data for reproducing the results in our corresponding journal article. For more information about the computational protocols used to generate the data, please see the journal article or the ChemRxiv entry (see below).How to useThis data set two data files: molecular coordinates (ALL_GEOMETRIES.txt) and metal-ligand interaction energy data (Raw_Data.csv). These formats lend themselves for easy preparation and analysis with Python.For example, in order to load the data set into a Pandas DataFrame, do the following:import pandas as pddata = pd.read_csv('Raw_Data.csv')You can prepare a list of all geometries in the following way:    with open('ALL_GEOMETRIES.txt') as f:        raw_string =
basis set limit; benchmark; chemistry; metal-ligand interactions; multiwavelets; physics