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3,921 to 3,930 of 11,138 Results

time-series-spildra-2016.zip Jan 24, 2018 - Time-series Spildra ZIP Archive - 1.6 GB - MD5: 31998b7058fb34c879e3c72659f8fa79
Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Jun 17, 2020 Brakestad, Anders; Jensen, Stig Rune; Wind, Peter; D'Alessandro, Marco; Genovese, Luigi; Hopmann, Kathrin Helen; Frediani, Luca, 2020, "Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species", https://doi.org/10.18710/KLQVOK, DataverseNO, V4, UNF:6:pBXeXp0l5KVVijVHeSqsdg== [fileUNF] Introduction This Dataverse entry contains replication data for our journal article “Static polarizabilities at the basis set limit: A benchmark of 124 species” published in Journal of Chemical Theory and Computation. It contains highly precise static polarizabilities computed in...
000_README.txt Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Plain Text - 4.0 KB - MD5: 46d266e479637c773c585ee6843d39b7
001_ALL_GEOMETRIES.xyz Mar 9, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Co-Ordinate Animation - 15.9 KB - MD5: bebea36982e2503a70b350114e4fae26 File containing cartesian coordinates, charges, and spin multiplicities of all species studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character.
correlation.ipynb Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Jupyter Notebook - 52.3 KB - MD5: 26d1a22021cc9ecaf57c9fb590e61fb6 Jupyter Notebook for generating Figure 5 in journal article.
cputime_vs_nel.ipynb Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Jupyter Notebook - 302.0 KB - MD5: 8b4a382159b7a6712f6d598ea123b0f9 Jupyter Notebook for generating Figure S5 in journal article.
dipole_mapping.ipynb Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Jupyter Notebook - 178.0 KB - MD5: 313dc62fd476c3e4bc97baf0ee624cc9 Jupyter Notebook for generating Figure S3 in journal article.
dipole_mapping.yaml Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Unknown - 10.9 KB - MD5: 51b219c5cb4567fa61f20fe3bb226376
dummyfile.txt Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Plain Text - 86 B - MD5: 80133076e64f00226506fc48ec98c269 This is a dummy file to make sure the figs dir was uploaded correctly to DataverseNO.
error_vs_time.ipynb Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species Jupyter Notebook - 89.5 KB - MD5: b5439415451e544b0bf08afcc1ee33ec Jupyter Notebook for generating Figure 1 in journal article.

time-series-spildra-2016.zip

Jan 24, 2018 - Time-series Spildra

ZIP Archive - 1.6 GB -

Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Jun 17, 2020

Brakestad, Anders; Jensen, Stig Rune; Wind, Peter; D'Alessandro, Marco; Genovese, Luigi; Hopmann, Kathrin Helen; Frediani, Luca, 2020, "Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species", https://doi.org/10.18710/KLQVOK, DataverseNO, V4, UNF:6:pBXeXp0l5KVVijVHeSqsdg== [fileUNF]

Introduction This Dataverse entry contains replication data for our journal article “Static polarizabilities at the basis set limit: A benchmark of 124 species” published in Journal of Chemical Theory and Computation. It contains highly precise static polarizabilities computed in...

000_README.txt

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Plain Text - 4.0 KB -

001_ALL_GEOMETRIES.xyz

Mar 9, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Co-Ordinate Animation - 15.9 KB -

File containing cartesian coordinates, charges, and spin multiplicities of all species studied. Coordinates specified in the standard XYZ file format, each species separated by a newline character.

correlation.ipynb

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Jupyter Notebook - 52.3 KB -

Jupyter Notebook for generating Figure 5 in journal article.

cputime_vs_nel.ipynb

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Jupyter Notebook - 302.0 KB -

Jupyter Notebook for generating Figure S5 in journal article.

dipole_mapping.ipynb

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Jupyter Notebook - 178.0 KB -

Jupyter Notebook for generating Figure S3 in journal article.

dipole_mapping.yaml

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Unknown - 10.9 KB -

dummyfile.txt

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Plain Text - 86 B -

This is a dummy file to make sure the figs dir was uploaded correctly to DataverseNO.

error_vs_time.ipynb

Jun 17, 2020 - Replication Data for: Static polarizabilities at the basis set limit: A benchmark of 124 species

Jupyter Notebook - 89.5 KB -

Jupyter Notebook for generating Figure 1 in journal article.

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